Fri Nov 21 02:33:49 UTC 2025 I: starting to build pymatgen/forky/amd64 on jenkins on '2025-11-21 02:33' Fri Nov 21 02:33:49 UTC 2025 I: The jenkins build log is/was available at https://jenkins.debian.net/userContent/reproducible/debian/build_service/amd64_11/75058/console.log Fri Nov 21 02:33:49 UTC 2025 I: Downloading source for forky/pymatgen=2025.2.18+dfsg1-5 --2025-11-21 02:33:49-- http://deb.debian.org/debian/pool/main/p/pymatgen/pymatgen_2025.2.18%2bdfsg1-5.dsc Connecting to 46.16.76.132:3128... connected. Proxy request sent, awaiting response... 200 OK Length: 2837 (2.8K) [text/prs.lines.tag] Saving to: ‘pymatgen_2025.2.18+dfsg1-5.dsc’ 0K .. 100% 336M=0s 2025-11-21 02:33:49 (336 MB/s) - ‘pymatgen_2025.2.18+dfsg1-5.dsc’ saved [2837/2837] Fri Nov 21 02:33:49 UTC 2025 I: pymatgen_2025.2.18+dfsg1-5.dsc -----BEGIN PGP SIGNED MESSAGE----- Hash: SHA512 Format: 3.0 (quilt) Source: pymatgen Binary: python3-pymatgen, python-pymatgen-doc Architecture: any all Version: 2025.2.18+dfsg1-5 Maintainer: Debichem Team Uploaders: Drew Parsons Homepage: https://pymatgen.org/ Standards-Version: 4.7.0 Vcs-Browser: https://salsa.debian.org/debichem-team/pymatgen Vcs-Git: https://salsa.debian.org/debichem-team/pymatgen.git Testsuite: autopkgtest Testsuite-Triggers: @builddeps@, packmol, python3-all Build-Depends: debhelper-compat (= 13), pymatgen-test-files (>= 2025.2.18~) , dh-python, dh-sequence-python3, cython3, pybuild-plugin-pyproject, python3-setuptools, python3-all-dev, python3-pytest, python3-frozendict, python3-matplotlib (>= 3.8~), python3-monty (>= 2025.1.9~), python3-networkx (>= 3~), python3-numpy-dev (>= 1.25.0~), python3-palettable (>= 3.3.3~), python3-pandas (>= 2~), python3-plotly (>= 5.0.0~), python3-pybtex (>= 0.24.0~), python3-requests (>= 2.32~), python3-ruamel.yaml (>= 0.17.0~), python3-scipy (>= 1.13.0~), python3-spglib (>= 2.5.0~), python3-sympy (>= 1.6.2~), python3-tabulate (>= 0.9~), python3-tqdm (>= 4.60~), python3-uncertainties (>= 3.1.4~), python3-joblib (>= 1~), python3-ase (>= 3.23.0~), python3-bs4 (>= 4.9.1~), python3-vtk9 | python3-paraview, python3-h5py (>= 3.11.0~), python3-netcdf4 (>= 1.6.5~), python3-phonopy (>= 2.33.3~), python3-openbabel (>= 3.1.1~), packmol [!armel !riscv64] Build-Depends-Indep: dh-sequence-sphinxdoc , libjs-jquery , libjs-mathjax , python3-sphinx-rtd-theme Package-List: python-pymatgen-doc deb doc optional arch=all python3-pymatgen deb python optional arch=any Checksums-Sha1: 57f055559e446fa33793273f98b9ee4fa34030b5 9895876 pymatgen_2025.2.18+dfsg1.orig.tar.xz 1fccbbac16d6ba35060bee448a35d46c7390da39 19608 pymatgen_2025.2.18+dfsg1-5.debian.tar.xz Checksums-Sha256: 02b118ff423e2bbaeb00976a844b3c806f2b65accdd50c8cf2099afc0723a512 9895876 pymatgen_2025.2.18+dfsg1.orig.tar.xz 5a769e10ec2f1ac891f73788c321179e71912f990526150f10f36f9ae3225114 19608 pymatgen_2025.2.18+dfsg1-5.debian.tar.xz Files: d003415e9252d3de96370b91417a20c3 9895876 pymatgen_2025.2.18+dfsg1.orig.tar.xz 31c75ec9cdff14107e5ad3cb36176cd7 19608 pymatgen_2025.2.18+dfsg1-5.debian.tar.xz -----BEGIN PGP SIGNATURE----- iQEzBAEBCgAdFiEE1Uw7+v+wQt44LaXXQc5/C58bizIFAmhFToQACgkQQc5/C58b izJuyAf+Mewr5cGcXJaxpv0PtBCCOhM37fgcR2SiE3aCf1bxWV5x5fAzaiV+txle RSc4QKa2CK0KXZWF/7mkOx4H/fcSVVF+2amz9AXrKiiyD5aaKTVZXXPLPFbZ6Iv5 prD/Z/f/KbKxm/gH5NiBQFQS5BRb/Ki7i75rzVOU6Q6gdWMtICkZAS2U12IywVGP HYPTFfrB8BkCYUEsRzj4AfY5DsVIWHw/CVTMDjQd8rtnjco4A79hOuPuV3IPZ7vY vSodU2ZDIZW8BOmnpvQPa55yKfC1QUoQWQnM+TYkV9WMPKW3fij1zR05F6e8X79f Go6DxeN5oR0JcST+ZW067MA0qeMbGg== =8cW2 -----END PGP SIGNATURE----- Fri Nov 21 02:33:49 UTC 2025 I: Checking whether the package is not for us Fri Nov 21 02:33:49 UTC 2025 I: Starting 1st build on remote node ionos1-amd64.debian.net. Fri Nov 21 02:33:49 UTC 2025 I: Preparing to do remote build '1' on ionos1-amd64.debian.net. Fri Nov 21 03:06:12 UTC 2025 I: Deleting $TMPDIR on ionos1-amd64.debian.net. I: pbuilder: network access will be disabled during build I: Current time: Thu Nov 20 14:33:50 -12 2025 I: pbuilder-time-stamp: 1763692430 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/forky-reproducible-base.tgz] I: copying local configuration W: --override-config is not set; not updating apt.conf Read the manpage for details. I: mounting /proc filesystem I: mounting /sys filesystem I: creating /{dev,run}/shm I: mounting /dev/pts filesystem I: redirecting /dev/ptmx to /dev/pts/ptmx I: policy-rc.d already exists I: Copying source file I: copying [pymatgen_2025.2.18+dfsg1-5.dsc] I: copying [./pymatgen_2025.2.18+dfsg1.orig.tar.xz] I: copying [./pymatgen_2025.2.18+dfsg1-5.debian.tar.xz] I: Extracting source dpkg-source: warning: cannot verify inline signature for ./pymatgen_2025.2.18+dfsg1-5.dsc: no acceptable signature found dpkg-source: info: extracting pymatgen in pymatgen-2025.2.18+dfsg1 dpkg-source: info: unpacking pymatgen_2025.2.18+dfsg1.orig.tar.xz dpkg-source: info: unpacking pymatgen_2025.2.18+dfsg1-5.debian.tar.xz dpkg-source: info: using patch list from debian/patches/series dpkg-source: info: applying test_lammps_regex_path.patch dpkg-source: info: applying skip_nonfree_testfile.patch dpkg-source: info: applying CVE-2022-42964_ReDOS_vulnerability.patch dpkg-source: info: applying skip_test_zsl_numba.patch dpkg-source: info: applying no_sphinx_markdown_builder.patch dpkg-source: info: applying tests_init.patch dpkg-source: info: applying tests_pass_or_skip.patch dpkg-source: info: applying docs_index.patch dpkg-source: info: applying docs_libjs_local.patch dpkg-source: info: applying test_files_writing.patch dpkg-source: info: applying test_tolerance.patch dpkg-source: info: applying fix-build-with-new-uncertainties.patch dpkg-source: info: applying do-not-access-internet-during-build.patch dpkg-source: info: applying skip-performance-tests.patch I: Not using root during the build. I: Installing the build-deps I: user script /srv/workspace/pbuilder/851594/tmp/hooks/D02_print_environment starting I: set BUILDDIR='/build/reproducible-path' BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' BUILDUSERNAME='pbuilder1' BUILD_ARCH='amd64' DEBIAN_FRONTEND='noninteractive' DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=40 ' DISTRIBUTION='forky' HOME='/root' HOST_ARCH='amd64' IFS=' ' INVOCATION_ID='708cbb34401b4edb809483af204cf43f' LANG='C' LANGUAGE='en_US:en' LC_ALL='C' MAIL='/var/mail/root' OPTIND='1' PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' PBCURRENTCOMMANDLINEOPERATION='build' PBUILDER_OPERATION='build' PBUILDER_PKGDATADIR='/usr/share/pbuilder' PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' PBUILDER_SYSCONFDIR='/etc' PPID='851594' PS1='# ' PS2='> ' PS4='+ ' PWD='/' SHELL='/bin/bash' SHLVL='2' SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.rbKyEhDk/pbuilderrc_OiGd --distribution forky --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/forky-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.rbKyEhDk/b1 --logfile b1/build.log pymatgen_2025.2.18+dfsg1-5.dsc' SUDO_GID='110' SUDO_HOME='/var/lib/jenkins' SUDO_UID='105' SUDO_USER='jenkins' TERM='unknown' TZ='/usr/share/zoneinfo/Etc/GMT+12' USER='root' _='/usr/bin/systemd-run' http_proxy='http://46.16.76.132:3128' I: uname -a Linux ionos1-amd64 6.12.57+deb13-amd64 #1 SMP PREEMPT_DYNAMIC Debian 6.12.57-1 (2025-11-05) x86_64 GNU/Linux I: ls -l /bin lrwxrwxrwx 1 root root 7 Aug 10 12:30 /bin -> usr/bin I: user script /srv/workspace/pbuilder/851594/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy Version: 0.invalid.0 Architecture: amd64 Maintainer: Debian Pbuilder Team Description: Dummy package to satisfy dependencies with aptitude - created by pbuilder This package was created automatically by pbuilder to satisfy the build-dependencies of the package being currently built. Depends: debhelper-compat (= 13), pymatgen-test-files (>= 2025.2.18~), dh-python, dh-sequence-python3, cython3, pybuild-plugin-pyproject, python3-setuptools, python3-all-dev, python3-pytest, python3-frozendict, python3-matplotlib (>= 3.8~), python3-monty (>= 2025.1.9~), python3-networkx (>= 3~), python3-numpy-dev (>= 1.25.0~), python3-palettable (>= 3.3.3~), python3-pandas (>= 2~), python3-plotly (>= 5.0.0~), python3-pybtex (>= 0.24.0~), python3-requests (>= 2.32~), python3-ruamel.yaml (>= 0.17.0~), python3-scipy (>= 1.13.0~), python3-spglib (>= 2.5.0~), python3-sympy (>= 1.6.2~), python3-tabulate (>= 0.9~), python3-tqdm (>= 4.60~), python3-uncertainties (>= 3.1.4~), python3-joblib (>= 1~), python3-ase (>= 3.23.0~), python3-bs4 (>= 4.9.1~), python3-vtk9 | python3-paraview, python3-h5py (>= 3.11.0~), python3-netcdf4 (>= 1.6.5~), python3-phonopy (>= 2.33.3~), python3-openbabel (>= 3.1.1~), packmol, dh-sequence-sphinxdoc, libjs-jquery, libjs-mathjax, python3-sphinx-rtd-theme dpkg-deb: building package 'pbuilder-satisfydepends-dummy' in '/tmp/satisfydepends-aptitude/pbuilder-satisfydepends-dummy.deb'. Selecting previously unselected package pbuilder-satisfydepends-dummy. (Reading database ... 19862 files and directories currently installed.) Preparing to unpack .../pbuilder-satisfydepends-dummy.deb ... Unpacking pbuilder-satisfydepends-dummy (0.invalid.0) ... dpkg: pbuilder-satisfydepends-dummy: dependency problems, but configuring anyway as you requested: pbuilder-satisfydepends-dummy depends on debhelper-compat (= 13); however: Package debhelper-compat is not installed. pbuilder-satisfydepends-dummy depends on pymatgen-test-files (>= 2025.2.18~); however: Package pymatgen-test-files is not installed. pbuilder-satisfydepends-dummy depends on dh-python; however: Package dh-python is not installed. pbuilder-satisfydepends-dummy depends on dh-sequence-python3; however: Package dh-sequence-python3 is not installed. pbuilder-satisfydepends-dummy depends on cython3; however: Package cython3 is not installed. pbuilder-satisfydepends-dummy depends on pybuild-plugin-pyproject; however: Package pybuild-plugin-pyproject is not installed. pbuilder-satisfydepends-dummy depends on python3-setuptools; however: Package python3-setuptools is not installed. pbuilder-satisfydepends-dummy depends on python3-all-dev; however: Package python3-all-dev is not installed. pbuilder-satisfydepends-dummy depends on python3-pytest; however: Package python3-pytest is not installed. pbuilder-satisfydepends-dummy depends on python3-frozendict; however: Package python3-frozendict is not installed. pbuilder-satisfydepends-dummy depends on python3-matplotlib (>= 3.8~); however: Package python3-matplotlib is not installed. pbuilder-satisfydepends-dummy depends on python3-monty (>= 2025.1.9~); however: Package python3-monty is not installed. pbuilder-satisfydepends-dummy depends on python3-networkx (>= 3~); however: Package python3-networkx is not installed. pbuilder-satisfydepends-dummy depends on python3-numpy-dev (>= 1.25.0~); however: Package python3-numpy-dev is not installed. pbuilder-satisfydepends-dummy depends on python3-palettable (>= 3.3.3~); however: Package python3-palettable is not installed. pbuilder-satisfydepends-dummy depends on python3-pandas (>= 2~); however: Package python3-pandas is not installed. pbuilder-satisfydepends-dummy depends on python3-plotly (>= 5.0.0~); however: Package python3-plotly is not installed. pbuilder-satisfydepends-dummy depends on python3-pybtex (>= 0.24.0~); however: Package python3-pybtex is not installed. pbuilder-satisfydepends-dummy depends on python3-requests (>= 2.32~); however: Package python3-requests is not installed. pbuilder-satisfydepends-dummy depends on python3-ruamel.yaml (>= 0.17.0~); however: Package python3-ruamel.yaml is not installed. pbuilder-satisfydepends-dummy depends on python3-scipy (>= 1.13.0~); however: Package python3-scipy is not installed. pbuilder-satisfydepends-dummy depends on python3-spglib (>= 2.5.0~); however: Package python3-spglib is not installed. pbuilder-satisfydepends-dummy depends on python3-sympy (>= 1.6.2~); however: Package python3-sympy is not installed. pbuilder-satisfydepends-dummy depends on python3-tabulate (>= 0.9~); however: Package python3-tabulate is not installed. pbuilder-satisfydepends-dummy depends on python3-tqdm (>= 4.60~); however: Package python3-tqdm is not installed. pbuilder-satisfydepends-dummy depends on python3-uncertainties (>= 3.1.4~); however: Package python3-uncertainties is not installed. pbuilder-satisfydepends-dummy depends on python3-joblib (>= 1~); however: Package python3-joblib is not installed. pbuilder-satisfydepends-dummy depends on python3-ase (>= 3.23.0~); however: Package python3-ase is not installed. pbuilder-satisfydepends-dummy depends on python3-bs4 (>= 4.9.1~); however: Package python3-bs4 is not installed. pbuilder-satisfydepends-dummy depends on python3-vtk9 | python3-paraview; however: Package python3-vtk9 is not installed. Package python3-paraview is not installed. pbuilder-satisfydepends-dummy depends on python3-h5py (>= 3.11.0~); however: Package python3-h5py is not installed. pbuilder-satisfydepends-dummy depends on python3-netcdf4 (>= 1.6.5~); however: Package python3-netcdf4 is not installed. pbuilder-satisfydepends-dummy depends on python3-phonopy (>= 2.33.3~); however: Package python3-phonopy is not installed. pbuilder-satisfydepends-dummy depends on python3-openbabel (>= 3.1.1~); however: Package python3-openbabel is not installed. pbuilder-satisfydepends-dummy depends on packmol; however: Package packmol is not installed. pbuilder-satisfydepends-dummy depends on dh-sequence-sphinxdoc; however: Package dh-sequence-sphinxdoc is not installed. pbuilder-satisfydepends-dummy depends on libjs-jquery; however: Package libjs-jquery is not installed. pbuilder-satisfydepends-dummy depends on libjs-mathjax; however: Package libjs-mathjax is not installed. pbuilder-satisfydepends-dummy depends on python3-sphinx-rtd-theme; however: Package python3-sphinx-rtd-theme is not installed. Setting up pbuilder-satisfydepends-dummy (0.invalid.0) ... Reading package lists... Building dependency tree... Reading state information... Initializing package states... Writing extended state information... Building tag database... pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) pbuilder-satisfydepends-dummy is already installed at the requested version (0.invalid.0) The following NEW packages will be installed: autoconf{a} automake{a} autopoint{a} autotools-dev{a} blt{a} bsdextrautils{a} ca-certificates{a} cython3{a} debhelper{a} dh-autoreconf{a} dh-python{a} dh-strip-nondeterminism{a} docutils-common{a} dwz{a} file{a} fontconfig{a} fontconfig-config{a} fonts-dejavu-core{a} fonts-dejavu-mono{a} fonts-font-awesome{a} fonts-lato{a} fonts-lyx{a} fonts-mathjax{a} gettext{a} gettext-base{a} groff-base{a} ibverbs-providers{a} intltool-debian{a} libabsl20240722{a} libaec0{a} libamd-comgr2{a} libamdhip64-5{a} libaom3{a} libarchive-zip-perl{a} libavif16{a} libb2-1{a} libblas3{a} libbrotli1{a} libcairo2{a} libcbor0.10{a} libcom-err2{a} libcurl3t64-gnutls{a} libcurl4t64{a} libdav1d7{a} libdbus-1-3{a} libdebhelper-perl{a} libdeflate0{a} libdouble-conversion3{a} libdrm-amdgpu1{a} libdrm-common{a} libdrm-intel1{a} libdrm2{a} libedit2{a} libegl-mesa0{a} libegl1{a} libelf1t64{a} libevdev2{a} libevent-core-2.1-7t64{a} libevent-pthreads-2.1-7t64{a} libexpat1{a} libexpat1-dev{a} libfabric1{a} libffi8{a} libfido2-1{a} libfile-stripnondeterminism-perl{a} libfontconfig1{a} libfreetype6{a} libfribidi0{a} libgav1-1{a} libgbm1{a} libgcrypt20{a} libgfortran5{a} libgl1{a} libgl1-mesa-dri{a} libgl2ps1.4{a} libglib2.0-0t64{a} libglvnd0{a} libglx-mesa0{a} libglx0{a} libgnutls30t64{a} libgpg-error0{a} libgraphite2-3{a} libgssapi-krb5-2{a} libgudev-1.0-0{a} libharfbuzz0b{a} libhdf5-310{a} libhdf5-hl-310{a} libhsa-runtime64-1{a} libhsakmt1{a} libhwloc-plugins{a} libhwloc15{a} libibmad5{a} libibumad3{a} libibverbs1{a} libice6{a} libicu76{a} libidn2-0{a} libimagequant0{a} libinchi1.07{a} libinput-bin{a} libinput10{a} libjbig0{a} libjpeg62-turbo{a} libjs-bootstrap5{a} libjs-jquery{a} libjs-jquery-ui{a} libjs-mathjax{a} libjs-sphinxdoc{a} libjson-perl{a} libjsoncpp26{a} libk5crypto3{a} libkeyutils1{a} libkrb5-3{a} libkrb5support0{a} liblapack3{a} liblcms2-2{a} libldap2{a} liblerc4{a} libllvm17t64{a} libllvm19{a} liblzf1{a} libmaeparser1{a} libmagic-mgc{a} libmagic1t64{a} libmd4c0{a} libmtdev1t64{a} libmunge2{a} libnetcdf22{a} libnghttp2-14{a} libnghttp3-9{a} libngtcp2-16{a} libngtcp2-crypto-gnutls8{a} libngtcp2-crypto-ossl0{a} libnl-3-200{a} libnl-route-3-200{a} libnuma1{a} libogg0{a} libopenbabel7{a} libopengl0{a} libopenjp2-7{a} libopenmpi40{a} libp11-kit0{a} libpciaccess0{a} libpcre2-16-0{a} libpipeline1{a} libpixman-1-0{a} libpmix2t64{a} libpng16-16t64{a} libproc2-0{a} libproj25{a} libpsl5t64{a} libpsm2-2{a} libpython3-all-dev{a} libpython3-dev{a} libpython3-stdlib{a} libpython3.13{a} libpython3.13-dev{a} libpython3.13-minimal{a} libpython3.13-stdlib{a} libqhull-r8.0{a} libqt6core6t64{a} libqt6dbus6{a} libqt6gui6{a} libqt6opengl6{a} libqt6openglwidgets6{a} libqt6widgets6{a} libraqm0{a} librav1e0.8{a} librdmacm1t64{a} libreadline8t64{a} librtmp1{a} libsasl2-2{a} libsasl2-modules-db{a} libsensors-config{a} libsensors5{a} libsharpyuv0{a} libsm6{a} libssh2-1t64{a} libsvtav1enc2{a} libsymspg2{a} libsz2{a} libtasn1-6{a} libtbb12{a} libtbbbind-2-5{a} libtbbmalloc2{a} libtcl8.6{a} libtheoradec2{a} libtheoraenc2{a} libtiff6{a} libtk8.6{a} libtool{a} libts0t64{a} libuchardet0{a} libucx0{a} libunistring5{a} libvtk9.5{a} libvtk9.5-qt{a} libvulkan1{a} libwacom-common{a} libwacom9{a} libwayland-client0{a} libwebp7{a} libwebpdemux2{a} libwebpmux3{a} libx11-6{a} libx11-data{a} libx11-xcb1{a} libxau6{a} libxcb-cursor0{a} libxcb-dri3-0{a} libxcb-glx0{a} libxcb-icccm4{a} libxcb-image0{a} libxcb-keysyms1{a} libxcb-present0{a} libxcb-randr0{a} libxcb-render-util0{a} libxcb-render0{a} libxcb-shape0{a} libxcb-shm0{a} libxcb-sync1{a} libxcb-util1{a} libxcb-xfixes0{a} libxcb-xinput0{a} libxcb-xkb1{a} libxcb1{a} libxdmcp6{a} libxext6{a} libxft2{a} libxkbcommon-x11-0{a} libxkbcommon0{a} libxml2-16{a} libxnvctrl0{a} libxrender1{a} libxshmfence1{a} libxslt1.1{a} libxss1{a} libxxf86vm1{a} libyaml-0-2{a} libyuv0{a} libz3-4{a} libze1{a} libzopfli1{a} m4{a} man-db{a} media-types{a} mesa-libgallium{a} mpi-default-bin{a} netbase{a} node-popper2{a} ocl-icd-libopencl1{a} openmpi-bin{a} openmpi-common{a} openssh-client{a} openssl{a} packmol{a} po-debconf{a} procps{a} proj-data{a} pybuild-plugin-pyproject{a} pymatgen-test-files{a} python-babel-localedata{a} python-matplotlib-data{a} python3{a} python3-alabaster{a} python3-all{a} python3-all-dev{a} python3-annotated-types{a} python3-ase{a} python3-attr{a} python3-autocommand{a} python3-babel{a} python3-brotli{a} python3-bs4{a} python3-bson{a} python3-build{a} python3-certifi{a} python3-cftime{a} python3-chardet{a} python3-charset-normalizer{a} python3-contourpy{a} python3-cycler{a} python3-dateutil{a} python3-decorator{a} python3-defusedxml{a} python3-dev{a} python3-dnspython{a} python3-docutils{a} python3-email-validator{a} python3-fastjsonschema{a} python3-fonttools{a} python3-frozendict{a} python3-fs{a} python3-h5py{a} python3-h5py-serial{a} python3-idna{a} python3-imagesize{a} python3-inflect{a} python3-iniconfig{a} python3-installer{a} python3-jaraco.context{a} python3-jaraco.functools{a} python3-jaraco.text{a} python3-jinja2{a} python3-joblib{a} python3-jsonschema{a} python3-jsonschema-specifications{a} python3-jupyter-core{a} python3-kiwisolver{a} python3-latexcodec{a} python3-lxml{a} python3-lz4{a} python3-markupsafe{a} python3-matplotlib{a} python3-minimal{a} python3-monty{a} python3-more-itertools{a} python3-mpi4py{a} python3-mpmath{a} python3-nbformat{a} python3-netcdf4{a} python3-networkx{a} python3-numpy{a} python3-numpy-dev{a} python3-openbabel{a} python3-packaging{a} python3-palettable{a} python3-pandas{a} python3-pandas-lib{a} python3-phonopy{a} python3-pil{a} python3-pil.imagetk{a} python3-pkg-resources{a} python3-platformdirs{a} python3-plotly{a} python3-pluggy{a} python3-pybtex{a} python3-pydantic{a} python3-pydantic-core{a} python3-pygments{a} python3-pyparsing{a} python3-pyproject-hooks{a} python3-pytest{a} python3-pytz{a} python3-referencing{a} python3-requests{a} python3-roman-numerals{a} python3-rpds-py{a} python3-ruamel.yaml{a} python3-ruamel.yaml.clib{a} python3-scipy{a} python3-setuptools{a} python3-snowballstemmer{a} python3-soupsieve{a} python3-spglib{a} python3-sphinx{a} python3-sphinx-rtd-theme{a} python3-sphinxcontrib.jquery{a} python3-symfc{a} python3-sympy{a} python3-tabulate{a} python3-tenacity{a} python3-tk{a} python3-tqdm{a} python3-traitlets{a} python3-typeguard{a} python3-typing-extensions{a} python3-typing-inspection{a} python3-tz{a} python3-ufolib2{a} python3-uncertainties{a} python3-urllib3{a} python3-vtk9{a} python3-wheel{a} python3-yaml{a} python3-zipp{a} python3-zopfli{a} python3.13{a} python3.13-dev{a} python3.13-minimal{a} python3.13-tk{a} readline-common{a} sensible-utils{a} sgml-base{a} shared-mime-info{a} sphinx-common{a} sphinx-rtd-theme-common{a} tk8.6-blt2.5{a} tzdata{a} unicode-data{a} x11-common{a} xkb-data{a} xml-core{a} zlib1g-dev{a} The following packages are RECOMMENDED but will NOT be installed: curl dbus isympy-common javascript-common krb5-locales libarchive-cpio-perl libglib2.0-data libgpg-error-l10n libjson-xs-perl libldap-common libltdl-dev libmail-sendmail-perl libpaper-utils libsasl2-modules linux-sysctl-defaults lynx mesa-vulkan-drivers psmisc publicsuffix python-monty-doc python3-bottleneck python3-bson-ext python3-cryptography python3-cssselect python3-fqdn python3-gdal python3-h2 python3-html5lib python3-httpcore python3-httpx python3-isoduration python3-json-pointer python3-numba python3-numexpr python3-odf python3-olefile python3-openpyxl python3-pooch python3-psutil python3-pydot python3-pygraphviz python3-pymatgen python3-rfc3339-validator python3-rfc3986-validator python3-rfc3987 python3-tables python3-torch python3-uritemplate python3-webcolors qt6-gtk-platformtheme qt6-qpa-plugins qt6-svg-plugins qt6-translations-l10n qt6-wayland tcl wget xauth xdg-user-dirs 0 packages upgraded, 394 newly installed, 0 to remove and 0 not upgraded. Need to get 591 MB of archives. After unpacking 2311 MB will be used. Writing extended state information... Get: 1 http://deb.debian.org/debian forky/main amd64 fonts-lato all 2.015-1 [2780 kB] Get: 2 http://deb.debian.org/debian forky/main amd64 libexpat1 amd64 2.7.3-1 [112 kB] Get: 3 http://deb.debian.org/debian forky/main amd64 libpython3.13-minimal amd64 3.13.9-1 [865 kB] Get: 4 http://deb.debian.org/debian forky/main amd64 python3.13-minimal amd64 3.13.9-1 [2257 kB] Get: 5 http://deb.debian.org/debian forky/main amd64 python3-minimal amd64 3.13.7-1 [27.2 kB] Get: 6 http://deb.debian.org/debian forky/main amd64 media-types all 14.0.0 [30.8 kB] Get: 7 http://deb.debian.org/debian forky/main amd64 netbase all 6.5 [12.4 kB] Get: 8 http://deb.debian.org/debian forky/main amd64 tzdata all 2025b-5 [260 kB] Get: 9 http://deb.debian.org/debian forky/main amd64 libffi8 amd64 3.5.2-2 [25.5 kB] Get: 10 http://deb.debian.org/debian forky/main amd64 readline-common all 8.3-3 [74.8 kB] Get: 11 http://deb.debian.org/debian forky/main amd64 libreadline8t64 amd64 8.3-3 [191 kB] Get: 12 http://deb.debian.org/debian forky/main amd64 libpython3.13-stdlib amd64 3.13.9-1 [1965 kB] Get: 13 http://deb.debian.org/debian forky/main amd64 python3.13 amd64 3.13.9-1 [764 kB] Get: 14 http://deb.debian.org/debian forky/main amd64 libpython3-stdlib amd64 3.13.7-1 [10.2 kB] Get: 15 http://deb.debian.org/debian forky/main amd64 python3 amd64 3.13.7-1 [28.3 kB] Get: 16 http://deb.debian.org/debian forky/main amd64 python3-numpy-dev amd64 1:2.3.4+ds-3 [138 kB] Get: 17 http://deb.debian.org/debian forky/main amd64 libblas3 amd64 3.12.1-7 [215 kB] Get: 18 http://deb.debian.org/debian forky/main amd64 libgfortran5 amd64 15.2.0-7 [862 kB] Get: 19 http://deb.debian.org/debian forky/main amd64 liblapack3 amd64 3.12.1-7 [2785 kB] Get: 20 http://deb.debian.org/debian forky/main amd64 python3-numpy amd64 1:2.3.4+ds-3 [5093 kB] Get: 21 http://deb.debian.org/debian forky/main amd64 libproc2-0 amd64 2:4.0.4-9 [65.6 kB] Get: 22 http://deb.debian.org/debian forky/main amd64 procps amd64 2:4.0.4-9 [882 kB] Get: 23 http://deb.debian.org/debian forky/main amd64 sensible-utils all 0.0.26 [27.0 kB] Get: 24 http://deb.debian.org/debian forky/main amd64 openssl amd64 3.5.4-1 [1496 kB] Get: 25 http://deb.debian.org/debian forky/main amd64 ca-certificates all 20250419 [162 kB] Get: 26 http://deb.debian.org/debian forky/main amd64 libmagic-mgc amd64 1:5.46-5 [338 kB] Get: 27 http://deb.debian.org/debian forky/main amd64 libmagic1t64 amd64 1:5.46-5 [109 kB] Get: 28 http://deb.debian.org/debian forky/main amd64 file amd64 1:5.46-5 [43.6 kB] Get: 29 http://deb.debian.org/debian forky/main amd64 gettext-base amd64 0.23.2-1 [245 kB] Get: 30 http://deb.debian.org/debian forky/main amd64 libuchardet0 amd64 0.0.8-2 [68.5 kB] Get: 31 http://deb.debian.org/debian forky/main amd64 groff-base amd64 1.23.0-9 [1187 kB] Get: 32 http://deb.debian.org/debian forky/main amd64 bsdextrautils amd64 2.41.2-4 [98.5 kB] Get: 33 http://deb.debian.org/debian forky/main amd64 libpipeline1 amd64 1.5.8-1 [42.0 kB] Get: 34 http://deb.debian.org/debian forky/main amd64 man-db amd64 2.13.1-1 [1469 kB] Get: 35 http://deb.debian.org/debian forky/main amd64 libedit2 amd64 3.1-20250104-1 [93.8 kB] Get: 36 http://deb.debian.org/debian forky/main amd64 libcbor0.10 amd64 0.10.2-2.1 [28.7 kB] Get: 37 http://deb.debian.org/debian forky/main amd64 libfido2-1 amd64 1.16.0-2 [78.8 kB] Get: 38 http://deb.debian.org/debian forky/main amd64 libkrb5support0 amd64 1.22.1-2 [33.1 kB] Get: 39 http://deb.debian.org/debian forky/main amd64 libcom-err2 amd64 1.47.2-3+b3 [25.0 kB] Get: 40 http://deb.debian.org/debian forky/main amd64 libk5crypto3 amd64 1.22.1-2 [81.1 kB] Get: 41 http://deb.debian.org/debian forky/main amd64 libkeyutils1 amd64 1.6.3-6 [9456 B] Get: 42 http://deb.debian.org/debian forky/main amd64 libkrb5-3 amd64 1.22.1-2 [337 kB] Get: 43 http://deb.debian.org/debian forky/main amd64 libgssapi-krb5-2 amd64 1.22.1-2 [139 kB] Get: 44 http://deb.debian.org/debian forky/main amd64 openssh-client amd64 1:10.2p1-2 [1031 kB] Get: 45 http://deb.debian.org/debian forky/main amd64 m4 amd64 1.4.20-2 [325 kB] Get: 46 http://deb.debian.org/debian forky/main amd64 autoconf all 2.72-3.1 [494 kB] Get: 47 http://deb.debian.org/debian forky/main amd64 autotools-dev all 20240727.1 [60.2 kB] Get: 48 http://deb.debian.org/debian forky/main amd64 automake all 1:1.18.1-2 [877 kB] Get: 49 http://deb.debian.org/debian forky/main amd64 autopoint all 0.23.2-1 [772 kB] Get: 50 http://deb.debian.org/debian forky/main amd64 libtcl8.6 amd64 8.6.17+dfsg-1 [1041 kB] Get: 51 http://deb.debian.org/debian forky/main amd64 libbrotli1 amd64 1.1.0-2+b7 [307 kB] Get: 52 http://deb.debian.org/debian forky/main amd64 libpng16-16t64 amd64 1.6.50-1 [282 kB] Get: 53 http://deb.debian.org/debian forky/main amd64 libfreetype6 amd64 2.13.3+dfsg-1 [452 kB] Get: 54 http://deb.debian.org/debian forky/main amd64 fonts-dejavu-mono all 2.37-8 [489 kB] Get: 55 http://deb.debian.org/debian forky/main amd64 fonts-dejavu-core all 2.37-8 [840 kB] Get: 56 http://deb.debian.org/debian forky/main amd64 fontconfig-config amd64 2.15.0-2.4 [318 kB] Get: 57 http://deb.debian.org/debian forky/main amd64 libfontconfig1 amd64 2.15.0-2.4 [401 kB] Get: 58 http://deb.debian.org/debian forky/main amd64 libxau6 amd64 1:1.0.11-1 [20.4 kB] Get: 59 http://deb.debian.org/debian forky/main amd64 libxdmcp6 amd64 1:1.1.5-1 [27.8 kB] Get: 60 http://deb.debian.org/debian forky/main amd64 libxcb1 amd64 1.17.0-2+b1 [144 kB] Get: 61 http://deb.debian.org/debian forky/main amd64 libx11-data all 2:1.8.12-1 [343 kB] Get: 62 http://deb.debian.org/debian forky/main amd64 libx11-6 amd64 2:1.8.12-1 [815 kB] Get: 63 http://deb.debian.org/debian forky/main amd64 libxrender1 amd64 1:0.9.12-1 [27.9 kB] Get: 64 http://deb.debian.org/debian forky/main amd64 libxft2 amd64 2.3.6-1+b4 [54.5 kB] Get: 65 http://deb.debian.org/debian forky/main amd64 libxext6 amd64 2:1.3.4-1+b3 [50.4 kB] Get: 66 http://deb.debian.org/debian forky/main amd64 x11-common all 1:7.7+26 [217 kB] Get: 67 http://deb.debian.org/debian forky/main amd64 libxss1 amd64 1:1.2.3-1+b3 [17.0 kB] Get: 68 http://deb.debian.org/debian forky/main amd64 libtk8.6 amd64 8.6.17-1 [794 kB] Get: 69 http://deb.debian.org/debian forky/main amd64 tk8.6-blt2.5 amd64 2.5.3+dfsg-8 [591 kB] Get: 70 http://deb.debian.org/debian forky/main amd64 blt amd64 2.5.3+dfsg-8 [5984 B] Get: 71 http://deb.debian.org/debian forky/main amd64 cython3 amd64 3.1.6+dfsg-2 [2349 kB] Get: 72 http://deb.debian.org/debian forky/main amd64 libdebhelper-perl all 13.28 [92.4 kB] Get: 73 http://deb.debian.org/debian forky/main amd64 libtool all 2.5.4-7 [540 kB] Get: 74 http://deb.debian.org/debian forky/main amd64 dh-autoreconf all 21 [12.2 kB] Get: 75 http://deb.debian.org/debian forky/main amd64 libarchive-zip-perl all 1.68-1 [104 kB] Get: 76 http://deb.debian.org/debian forky/main amd64 libfile-stripnondeterminism-perl all 1.15.0-1 [19.9 kB] Get: 77 http://deb.debian.org/debian forky/main amd64 dh-strip-nondeterminism all 1.15.0-1 [8812 B] Get: 78 http://deb.debian.org/debian forky/main amd64 libelf1t64 amd64 0.194-1 [185 kB] Get: 79 http://deb.debian.org/debian forky/main amd64 dwz amd64 0.16-2 [108 kB] Get: 80 http://deb.debian.org/debian forky/main amd64 libunistring5 amd64 1.3-2 [477 kB] Get: 81 http://deb.debian.org/debian forky/main amd64 libxml2-16 amd64 2.15.1+dfsg-0.4 [640 kB] Get: 82 http://deb.debian.org/debian forky/main amd64 gettext amd64 0.23.2-1 [1687 kB] Get: 83 http://deb.debian.org/debian forky/main amd64 intltool-debian all 0.35.0+20060710.6 [22.9 kB] Get: 84 http://deb.debian.org/debian forky/main amd64 po-debconf all 1.0.21+nmu1 [248 kB] Get: 85 http://deb.debian.org/debian forky/main amd64 debhelper all 13.28 [941 kB] Get: 86 http://deb.debian.org/debian forky/main amd64 dh-python all 6.20250414 [116 kB] Get: 87 http://deb.debian.org/debian forky/main amd64 sgml-base all 1.31+nmu1 [10.9 kB] Get: 88 http://deb.debian.org/debian forky/main amd64 xml-core all 0.19 [20.1 kB] Get: 89 http://deb.debian.org/debian forky/main amd64 docutils-common all 0.22.3+dfsg-1 [128 kB] Get: 90 http://deb.debian.org/debian forky/main amd64 fontconfig amd64 2.15.0-2.4 [464 kB] Get: 91 http://deb.debian.org/debian forky/main amd64 fonts-font-awesome all 5.0.10+really4.7.0~dfsg-4.1 [517 kB] Get: 92 http://deb.debian.org/debian forky/main amd64 fonts-lyx all 2.4.4-2 [190 kB] Get: 93 http://deb.debian.org/debian forky/main amd64 fonts-mathjax all 2.7.9+dfsg-1 [2210 kB] Get: 94 http://deb.debian.org/debian forky/main amd64 libnl-3-200 amd64 3.11.0-2 [67.1 kB] Get: 95 http://deb.debian.org/debian forky/main amd64 libnl-route-3-200 amd64 3.11.0-2 [211 kB] Get: 96 http://deb.debian.org/debian forky/main amd64 libibverbs1 amd64 56.1-1+b1 [63.0 kB] Get: 97 http://deb.debian.org/debian forky/main amd64 ibverbs-providers amd64 56.1-1+b1 [361 kB] Get: 98 http://deb.debian.org/debian forky/main amd64 libabsl20240722 amd64 20240722.0-4 [492 kB] Get: 99 http://deb.debian.org/debian forky/main amd64 libaec0 amd64 1.1.4-2 [23.8 kB] Get: 100 http://deb.debian.org/debian forky/main amd64 libz3-4 amd64 4.13.3-1 [8560 kB] Get: 101 http://deb.debian.org/debian forky/main amd64 libllvm17t64 amd64 1:17.0.6-23 [23.6 MB] Get: 102 http://deb.debian.org/debian forky/main amd64 libamd-comgr2 amd64 6.0+git20231212.4510c28+dfsg-3+b2 [13.0 MB] Get: 103 http://deb.debian.org/debian forky/main amd64 libdrm-common all 2.4.127-1 [9060 B] Get: 104 http://deb.debian.org/debian forky/main amd64 libdrm2 amd64 2.4.127-1 [39.8 kB] Get: 105 http://deb.debian.org/debian forky/main amd64 libdrm-amdgpu1 amd64 2.4.127-1 [23.8 kB] Get: 106 http://deb.debian.org/debian forky/main amd64 libnuma1 amd64 2.0.19-1 [22.2 kB] Get: 107 http://deb.debian.org/debian forky/main amd64 libhsakmt1 amd64 6.2.4+ds-1 [61.1 kB] Get: 108 http://deb.debian.org/debian forky/main amd64 libhsa-runtime64-1 amd64 6.1.2-3 [535 kB] Get: 109 http://deb.debian.org/debian forky/main amd64 libamdhip64-5 amd64 5.7.1-7 [8938 kB] Get: 110 http://deb.debian.org/debian forky/main amd64 libaom3 amd64 3.13.1-2 [1906 kB] Get: 111 http://deb.debian.org/debian forky/main amd64 libdav1d7 amd64 1.5.2-1 [564 kB] Get: 112 http://deb.debian.org/debian forky/main amd64 libgav1-1 amd64 0.19.0-3+b1 [353 kB] Get: 113 http://deb.debian.org/debian forky/main amd64 librav1e0.8 amd64 0.8.1-6 [978 kB] Get: 114 http://deb.debian.org/debian forky/main amd64 libsvtav1enc2 amd64 2.3.0+dfsg-1 [2489 kB] Get: 115 http://deb.debian.org/debian forky/main amd64 libjpeg62-turbo amd64 1:2.1.5-4 [168 kB] Get: 116 http://deb.debian.org/debian forky/main amd64 libyuv0 amd64 0.0.1919.20250919-1 [175 kB] Get: 117 http://deb.debian.org/debian forky/main amd64 libavif16 amd64 1.3.0-1+b1 [137 kB] Get: 118 http://deb.debian.org/debian forky/main amd64 libb2-1 amd64 0.98.1-1.1+b2 [41.7 kB] Get: 119 http://deb.debian.org/debian forky/main amd64 libpixman-1-0 amd64 0.46.4-1 [259 kB] Get: 120 http://deb.debian.org/debian forky/main amd64 libxcb-render0 amd64 1.17.0-2+b1 [115 kB] Get: 121 http://deb.debian.org/debian forky/main amd64 libxcb-shm0 amd64 1.17.0-2+b1 [105 kB] Get: 122 http://deb.debian.org/debian forky/main amd64 libcairo2 amd64 1.18.4-1+b1 [538 kB] Get: 123 http://deb.debian.org/debian forky/main amd64 libnghttp3-9 amd64 1.12.0-1 [68.4 kB] Get: 124 http://deb.debian.org/debian forky/main amd64 libngtcp2-16 amd64 1.16.0-1 [136 kB] Get: 125 http://deb.debian.org/debian forky/main amd64 libidn2-0 amd64 2.3.8-4 [110 kB] Get: 126 http://deb.debian.org/debian forky/main amd64 libp11-kit0 amd64 0.25.9-2 [443 kB] Get: 127 http://deb.debian.org/debian forky/main amd64 libtasn1-6 amd64 4.20.0-2 [49.9 kB] Get: 128 http://deb.debian.org/debian forky/main amd64 libgnutls30t64 amd64 3.8.10-3 [1493 kB] Get: 129 http://deb.debian.org/debian forky/main amd64 libsasl2-modules-db amd64 2.1.28+dfsg1-10 [19.8 kB] Get: 130 http://deb.debian.org/debian forky/main amd64 libsasl2-2 amd64 2.1.28+dfsg1-10 [57.8 kB] Get: 131 http://deb.debian.org/debian forky/main amd64 libldap2 amd64 2.6.10+dfsg-1 [194 kB] Get: 132 http://deb.debian.org/debian forky/main amd64 libnghttp2-14 amd64 1.64.0-1.1+b1 [76.2 kB] Get: 133 http://deb.debian.org/debian forky/main amd64 libngtcp2-crypto-gnutls8 amd64 1.16.0-1 [25.2 kB] Get: 134 http://deb.debian.org/debian forky/main amd64 libpsl5t64 amd64 0.21.2-1.1+b1 [57.2 kB] Get: 135 http://deb.debian.org/debian forky/main amd64 librtmp1 amd64 2.4+20151223.gitfa8646d.1-3 [58.3 kB] Get: 136 http://deb.debian.org/debian forky/main amd64 libssh2-1t64 amd64 1.11.1-1 [245 kB] Get: 137 http://deb.debian.org/debian forky/main amd64 libcurl3t64-gnutls amd64 8.17.0-2 [401 kB] Get: 138 http://deb.debian.org/debian forky/main amd64 libngtcp2-crypto-ossl0 amd64 1.16.0-1 [27.5 kB] Get: 139 http://deb.debian.org/debian forky/main amd64 libcurl4t64 amd64 8.17.0-2 [409 kB] Get: 140 http://deb.debian.org/debian forky/main amd64 libdbus-1-3 amd64 1.16.2-2 [178 kB] Get: 141 http://deb.debian.org/debian forky/main amd64 libdeflate0 amd64 1.23-2 [47.3 kB] Get: 142 http://deb.debian.org/debian forky/main amd64 libdouble-conversion3 amd64 3.3.1-2 [41.5 kB] Get: 143 http://deb.debian.org/debian forky/main amd64 libpciaccess0 amd64 0.17-3+b3 [51.9 kB] Get: 144 http://deb.debian.org/debian forky/main amd64 libdrm-intel1 amd64 2.4.127-1 [65.6 kB] Get: 145 http://deb.debian.org/debian forky/main amd64 libllvm19 amd64 1:19.1.7-10.1 [26.0 MB] Get: 146 http://deb.debian.org/debian forky/main amd64 libsensors-config all 1:3.6.2-2 [16.2 kB] Get: 147 http://deb.debian.org/debian forky/main amd64 libsensors5 amd64 1:3.6.2-2 [37.5 kB] Get: 148 http://deb.debian.org/debian forky/main amd64 libx11-xcb1 amd64 2:1.8.12-1 [247 kB] Get: 149 http://deb.debian.org/debian forky/main amd64 libxcb-dri3-0 amd64 1.17.0-2+b1 [107 kB] Get: 150 http://deb.debian.org/debian forky/main amd64 libxcb-present0 amd64 1.17.0-2+b1 [106 kB] Get: 151 http://deb.debian.org/debian forky/main amd64 libxcb-randr0 amd64 1.17.0-2+b1 [117 kB] Get: 152 http://deb.debian.org/debian forky/main amd64 libxcb-sync1 amd64 1.17.0-2+b1 [109 kB] Get: 153 http://deb.debian.org/debian forky/main amd64 libxcb-xfixes0 amd64 1.17.0-2+b1 [109 kB] Get: 154 http://deb.debian.org/debian forky/main amd64 libxshmfence1 amd64 1.3.3-1 [10.9 kB] Get: 155 http://deb.debian.org/debian forky/main amd64 mesa-libgallium amd64 25.2.6-1 [10.3 MB] Get: 156 http://deb.debian.org/debian forky/main amd64 libgbm1 amd64 25.2.6-1 [46.0 kB] Get: 157 http://deb.debian.org/debian forky/main amd64 libwayland-client0 amd64 1.24.0-2+b1 [28.5 kB] Get: 158 http://deb.debian.org/debian forky/main amd64 libegl-mesa0 amd64 25.2.6-1 [123 kB] Get: 159 http://deb.debian.org/debian forky/main amd64 libevdev2 amd64 1.13.4+dfsg-1 [32.4 kB] Get: 160 http://deb.debian.org/debian forky/main amd64 libevent-core-2.1-7t64 amd64 2.1.12-stable-10+b1 [132 kB] Get: 161 http://deb.debian.org/debian forky/main amd64 libevent-pthreads-2.1-7t64 amd64 2.1.12-stable-10+b1 [54.3 kB] Get: 162 http://deb.debian.org/debian forky/main amd64 libexpat1-dev amd64 2.7.3-1 [165 kB] Get: 163 http://deb.debian.org/debian forky/main amd64 libpsm2-2 amd64 11.2.185-2.1 [181 kB] Get: 164 http://deb.debian.org/debian forky/main amd64 librdmacm1t64 amd64 56.1-1+b1 [71.0 kB] Get: 165 http://deb.debian.org/debian forky/main amd64 libfabric1 amd64 2.1.0-1.1 [706 kB] Get: 166 http://deb.debian.org/debian forky/main amd64 libfribidi0 amd64 1.0.16-3 [26.6 kB] Get: 167 http://deb.debian.org/debian forky/main amd64 libgpg-error0 amd64 1.56-2 [89.1 kB] Get: 168 http://deb.debian.org/debian forky/main amd64 libgcrypt20 amd64 1.11.2-3 [871 kB] Get: 169 http://deb.debian.org/debian forky/main amd64 libglvnd0 amd64 1.7.0-1+b2 [52.0 kB] Get: 170 http://deb.debian.org/debian forky/main amd64 libxcb-glx0 amd64 1.17.0-2+b1 [122 kB] Get: 171 http://deb.debian.org/debian forky/main amd64 libxxf86vm1 amd64 1:1.1.4-2 [19.9 kB] Get: 172 http://deb.debian.org/debian forky/main amd64 libvulkan1 amd64 1.4.328.1-1 [140 kB] Get: 173 http://deb.debian.org/debian forky/main amd64 libgl1-mesa-dri amd64 25.2.6-1 [47.8 kB] Get: 174 http://deb.debian.org/debian forky/main amd64 libglx-mesa0 amd64 25.2.6-1 [116 kB] Get: 175 http://deb.debian.org/debian forky/main amd64 libglx0 amd64 1.7.0-1+b2 [34.9 kB] Get: 176 http://deb.debian.org/debian forky/main amd64 libgl1 amd64 1.7.0-1+b2 [89.5 kB] Get: 177 http://deb.debian.org/debian forky/main amd64 libgl2ps1.4 amd64 1.4.2+dfsg1-4 [43.2 kB] Get: 178 http://deb.debian.org/debian forky/main amd64 libglib2.0-0t64 amd64 2.86.1-2 [1547 kB] Get: 179 http://deb.debian.org/debian forky/main amd64 libgraphite2-3 amd64 1.3.14-11 [76.7 kB] Get: 180 http://deb.debian.org/debian forky/main amd64 libgudev-1.0-0 amd64 238-7 [14.6 kB] Get: 181 http://deb.debian.org/debian forky/main amd64 libharfbuzz0b amd64 12.1.0-1 [530 kB] Get: 182 http://deb.debian.org/debian forky/main amd64 libsz2 amd64 1.1.4-2 [8108 B] Get: 183 http://deb.debian.org/debian forky/main amd64 libhdf5-310 amd64 1.14.5+repack-4 [1448 kB] Get: 184 http://deb.debian.org/debian forky/main amd64 libhdf5-hl-310 amd64 1.14.5+repack-4 [72.6 kB] Get: 185 http://deb.debian.org/debian forky/main amd64 libxnvctrl0 amd64 535.171.04-1+b2 [14.2 kB] Get: 186 http://deb.debian.org/debian forky/main amd64 libze1 amd64 1.24.1-2 [514 kB] Get: 187 http://deb.debian.org/debian forky/main amd64 ocl-icd-libopencl1 amd64 2.3.4-1 [43.0 kB] Get: 188 http://deb.debian.org/debian forky/main amd64 libhwloc15 amd64 2.12.2-1 [164 kB] Get: 189 http://deb.debian.org/debian forky/main amd64 libhwloc-plugins amd64 2.12.2-1 [23.5 kB] Get: 190 http://deb.debian.org/debian forky/main amd64 libibumad3 amd64 56.1-1+b1 [30.1 kB] Get: 191 http://deb.debian.org/debian forky/main amd64 libibmad5 amd64 56.1-1+b1 [44.9 kB] Get: 192 http://deb.debian.org/debian forky/main amd64 libice6 amd64 2:1.1.1-1 [65.4 kB] Get: 193 http://deb.debian.org/debian forky/main amd64 libicu76 amd64 76.1-4 [9722 kB] Get: 194 http://deb.debian.org/debian forky/main amd64 libimagequant0 amd64 4.4.0-3 [251 kB] Get: 195 http://deb.debian.org/debian forky/main amd64 libinchi1.07 amd64 1.07.3+dfsg-1 [557 kB] Get: 196 http://deb.debian.org/debian forky/main amd64 libwacom-common all 2.16.1-1 [112 kB] Get: 197 http://deb.debian.org/debian forky/main amd64 libwacom9 amd64 2.16.1-1 [26.8 kB] Get: 198 http://deb.debian.org/debian forky/main amd64 libinput-bin amd64 1.28.1-1 [26.3 kB] Get: 199 http://deb.debian.org/debian forky/main amd64 libmtdev1t64 amd64 1.1.7-1 [22.6 kB] Get: 200 http://deb.debian.org/debian forky/main amd64 libinput10 amd64 1.28.1-1 [143 kB] Get: 201 http://deb.debian.org/debian forky/main amd64 libjbig0 amd64 2.1-6.1+b2 [32.1 kB] Get: 202 http://deb.debian.org/debian forky/main amd64 node-popper2 all 2.11.2-9 [100 kB] Get: 203 http://deb.debian.org/debian forky/main amd64 libjs-bootstrap5 all 5.3.8+dfsg-1 [460 kB] Get: 204 http://deb.debian.org/debian forky/main amd64 libjs-jquery all 3.7.1+dfsg+~3.5.33-1 [319 kB] Get: 205 http://deb.debian.org/debian forky/main amd64 libjs-jquery-ui all 1.13.2+dfsg-1 [250 kB] Get: 206 http://deb.debian.org/debian forky/main amd64 libjs-mathjax all 2.7.9+dfsg-1 [5667 kB] Get: 207 http://deb.debian.org/debian forky/main amd64 libjs-sphinxdoc all 8.2.3-9 [27.7 kB] Get: 208 http://deb.debian.org/debian forky/main amd64 libjson-perl all 4.10000-1 [87.5 kB] Get: 209 http://deb.debian.org/debian forky/main amd64 libjsoncpp26 amd64 1.9.6-5 [82.6 kB] Get: 210 http://deb.debian.org/debian forky/main amd64 liblcms2-2 amd64 2.17-1 [163 kB] Get: 211 http://deb.debian.org/debian forky/main amd64 liblerc4 amd64 4.0.0+ds-5 [183 kB] Get: 212 http://deb.debian.org/debian forky/main amd64 liblzf1 amd64 3.6-4+b3 [10.1 kB] Get: 213 http://deb.debian.org/debian forky/main amd64 libmaeparser1 amd64 1.3.3-3 [95.1 kB] Get: 214 http://deb.debian.org/debian forky/main amd64 libmd4c0 amd64 0.5.2-2+b1 [49.0 kB] Get: 215 http://deb.debian.org/debian forky/main amd64 libmunge2 amd64 0.5.16-1 [19.7 kB] Get: 216 http://deb.debian.org/debian forky/main amd64 libnetcdf22 amd64 1:4.9.3-1+b1 [517 kB] Get: 217 http://deb.debian.org/debian forky/main amd64 libogg0 amd64 1.3.6-1 [23.8 kB] Get: 218 http://deb.debian.org/debian forky/main amd64 libopenbabel7 amd64 3.1.1+dfsg-14 [3261 kB] Get: 219 http://deb.debian.org/debian forky/main amd64 libopenjp2-7 amd64 2.5.3-2.1 [204 kB] Get: 220 http://deb.debian.org/debian forky/main amd64 libpmix2t64 amd64 6.0.0+really5.0.9-2 [673 kB] Get: 221 http://deb.debian.org/debian forky/main amd64 libucx0 amd64 1.19.0+ds-1 [1336 kB] Get: 222 http://deb.debian.org/debian forky/main amd64 libopenmpi40 amd64 5.0.9-1 [2420 kB] Get: 223 http://deb.debian.org/debian forky/main amd64 libpcre2-16-0 amd64 10.46-1 [281 kB] Get: 224 http://deb.debian.org/debian forky/main amd64 proj-data all 9.7.0-1 [6317 kB] Get: 225 http://deb.debian.org/debian forky/main amd64 libsharpyuv0 amd64 1.5.0-0.1 [116 kB] Get: 226 http://deb.debian.org/debian forky/main amd64 libwebp7 amd64 1.5.0-0.1 [318 kB] Get: 227 http://deb.debian.org/debian forky/main amd64 libtiff6 amd64 4.7.1-1 [361 kB] Get: 228 http://deb.debian.org/debian forky/main amd64 libproj25 amd64 9.7.0-1 [1477 kB] Get: 229 http://deb.debian.org/debian forky/main amd64 libpython3.13 amd64 3.13.9-1 [2184 kB] Get: 230 http://deb.debian.org/debian forky/main amd64 zlib1g-dev amd64 1:1.3.dfsg+really1.3.1-1+b1 [920 kB] Get: 231 http://deb.debian.org/debian forky/main amd64 libpython3.13-dev amd64 3.13.9-1 [5311 kB] Get: 232 http://deb.debian.org/debian forky/main amd64 libpython3-dev amd64 3.13.7-1 [10.5 kB] Get: 233 http://deb.debian.org/debian forky/main amd64 libpython3-all-dev amd64 3.13.7-1 [1068 B] Get: 234 http://deb.debian.org/debian forky/main amd64 libqhull-r8.0 amd64 2020.2-7 [248 kB] Get: 235 http://deb.debian.org/debian forky/main amd64 shared-mime-info amd64 2.4-5+b3 [758 kB] Get: 236 http://deb.debian.org/debian forky/main amd64 libqt6core6t64 amd64 6.9.2+dfsg-3 [1897 kB] Get: 237 http://deb.debian.org/debian forky/main amd64 libqt6dbus6 amd64 6.9.2+dfsg-3 [269 kB] Get: 238 http://deb.debian.org/debian forky/main amd64 libegl1 amd64 1.7.0-1+b2 [34.6 kB] Get: 239 http://deb.debian.org/debian forky/main amd64 libopengl0 amd64 1.7.0-1+b2 [30.9 kB] Get: 240 http://deb.debian.org/debian forky/main amd64 libsm6 amd64 2:1.2.6-1 [37.3 kB] Get: 241 http://deb.debian.org/debian forky/main amd64 libts0t64 amd64 1.22-1.1+b1 [61.7 kB] Get: 242 http://deb.debian.org/debian forky/main amd64 libxcb-util1 amd64 0.4.1-1 [23.5 kB] Get: 243 http://deb.debian.org/debian forky/main amd64 libxcb-image0 amd64 0.4.0-2+b2 [22.2 kB] Get: 244 http://deb.debian.org/debian forky/main amd64 libxcb-render-util0 amd64 0.3.10-1 [18.4 kB] Get: 245 http://deb.debian.org/debian forky/main amd64 libxcb-cursor0 amd64 0.1.5-1 [17.1 kB] Get: 246 http://deb.debian.org/debian forky/main amd64 libxcb-icccm4 amd64 0.4.2-1 [27.5 kB] Get: 247 http://deb.debian.org/debian forky/main amd64 libxcb-keysyms1 amd64 0.4.1-1 [16.7 kB] Get: 248 http://deb.debian.org/debian forky/main amd64 libxcb-shape0 amd64 1.17.0-2+b1 [106 kB] Get: 249 http://deb.debian.org/debian forky/main amd64 libxcb-xinput0 amd64 1.17.0-2+b1 [130 kB] Get: 250 http://deb.debian.org/debian forky/main amd64 libxcb-xkb1 amd64 1.17.0-2+b1 [130 kB] Get: 251 http://deb.debian.org/debian forky/main amd64 xkb-data all 2.42-1 [790 kB] Get: 252 http://deb.debian.org/debian forky/main amd64 libxkbcommon0 amd64 1.12.3-1 [146 kB] Get: 253 http://deb.debian.org/debian forky/main amd64 libxkbcommon-x11-0 amd64 1.12.3-1 [17.0 kB] Get: 254 http://deb.debian.org/debian forky/main amd64 libqt6gui6 amd64 6.9.2+dfsg-3 [3262 kB] Get: 255 http://deb.debian.org/debian forky/main amd64 libqt6opengl6 amd64 6.9.2+dfsg-3 [413 kB] Get: 256 http://deb.debian.org/debian forky/main amd64 libqt6widgets6 amd64 6.9.2+dfsg-3 [2681 kB] Get: 257 http://deb.debian.org/debian forky/main amd64 libqt6openglwidgets6 amd64 6.9.2+dfsg-3 [50.5 kB] Get: 258 http://deb.debian.org/debian forky/main amd64 libraqm0 amd64 0.10.3-1 [14.0 kB] Get: 259 http://deb.debian.org/debian forky/main amd64 libsymspg2 amd64 2.6.0-3 [194 kB] Get: 260 http://deb.debian.org/debian forky/main amd64 libtbbbind-2-5 amd64 2022.1.0-3 [14.0 kB] Get: 261 http://deb.debian.org/debian forky/main amd64 libtbbmalloc2 amd64 2022.1.0-3 [51.0 kB] Get: 262 http://deb.debian.org/debian forky/main amd64 libtbb12 amd64 2022.1.0-3 [93.1 kB] Get: 263 http://deb.debian.org/debian forky/main amd64 libtheoradec2 amd64 1.2.0+dfsg-6 [61.9 kB] Get: 264 http://deb.debian.org/debian forky/main amd64 libtheoraenc2 amd64 1.2.0+dfsg-6 [119 kB] Get: 265 http://deb.debian.org/debian forky/main amd64 libvtk9.5 amd64 9.5.2+dfsg2-4 [29.5 MB] Get: 266 http://deb.debian.org/debian forky/main amd64 libvtk9.5-qt amd64 9.5.2+dfsg2-4 [224 kB] Get: 267 http://deb.debian.org/debian forky/main amd64 libwebpdemux2 amd64 1.5.0-0.1 [113 kB] Get: 268 http://deb.debian.org/debian forky/main amd64 libwebpmux3 amd64 1.5.0-0.1 [126 kB] Get: 269 http://deb.debian.org/debian forky/main amd64 libxslt1.1 amd64 1.1.43-0.3 [158 kB] Get: 270 http://deb.debian.org/debian forky/main amd64 libyaml-0-2 amd64 0.2.5-2 [52.5 kB] Get: 271 http://deb.debian.org/debian forky/main amd64 libzopfli1 amd64 1.0.3-3 [106 kB] Get: 272 http://deb.debian.org/debian forky/main amd64 openmpi-common all 5.0.9-1 [97.6 kB] Get: 273 http://deb.debian.org/debian forky/main amd64 openmpi-bin amd64 5.0.9-1 [190 kB] Get: 274 http://deb.debian.org/debian forky/main amd64 mpi-default-bin amd64 1.19 [2640 B] Get: 275 http://deb.debian.org/debian forky/main amd64 packmol amd64 1:21.1.1-1 [118 kB] Get: 276 http://deb.debian.org/debian forky/main amd64 python3-packaging all 25.0-1 [56.6 kB] Get: 277 http://deb.debian.org/debian forky/main amd64 python3-pyproject-hooks all 1.2.0-1 [11.7 kB] Get: 278 http://deb.debian.org/debian forky/main amd64 python3-wheel all 0.46.1-2 [21.7 kB] Get: 279 http://deb.debian.org/debian forky/main amd64 python3-build all 1.2.2-4 [36.2 kB] Get: 280 http://deb.debian.org/debian forky/main amd64 python3-installer all 0.7.0+dfsg1-3 [18.6 kB] Get: 281 http://deb.debian.org/debian forky/main amd64 pybuild-plugin-pyproject all 6.20250414 [11.8 kB] Get: 282 http://deb.debian.org/debian forky/main amd64 pymatgen-test-files all 2025.10.7-1 [218 MB] Get: 283 http://deb.debian.org/debian forky/main amd64 python-babel-localedata all 2.17.0-1 [6050 kB] Get: 284 http://deb.debian.org/debian forky/main amd64 python-matplotlib-data all 3.10.7+dfsg1-1 [2737 kB] Get: 285 http://deb.debian.org/debian forky/main amd64 python3-alabaster all 0.7.16-0.1 [27.9 kB] Get: 286 http://deb.debian.org/debian forky/main amd64 python3-all amd64 3.13.7-1 [1048 B] Get: 287 http://deb.debian.org/debian forky/main amd64 python3.13-dev amd64 3.13.9-1 [504 kB] Get: 288 http://deb.debian.org/debian forky/main amd64 python3-dev amd64 3.13.7-1 [26.1 kB] Get: 289 http://deb.debian.org/debian forky/main amd64 python3-all-dev amd64 3.13.7-1 [1068 B] Get: 290 http://deb.debian.org/debian forky/main amd64 python3-typing-extensions all 4.15.0-1 [92.4 kB] Get: 291 http://deb.debian.org/debian forky/main amd64 python3-annotated-types all 0.7.0-1 [18.8 kB] Get: 292 http://deb.debian.org/debian forky/main amd64 python3-decorator all 5.2.1-2 [33.0 kB] Get: 293 http://deb.debian.org/debian forky/main amd64 python3-scipy amd64 1.16.3-1 [15.7 MB] Get: 294 http://deb.debian.org/debian forky/main amd64 python3-spglib amd64 2.6.0-3 [53.6 kB] Get: 295 http://deb.debian.org/debian forky/main amd64 python3-dateutil all 2.9.0-4 [79.4 kB] Get: 296 http://deb.debian.org/debian forky/main amd64 python3-pil amd64 11.3.0-1 [526 kB] Get: 297 http://deb.debian.org/debian forky/main amd64 python3.13-tk amd64 3.13.9-1 [108 kB] Get: 298 http://deb.debian.org/debian forky/main amd64 python3-tk amd64 3.13.9-1 [8688 B] Get: 299 http://deb.debian.org/debian forky/main amd64 python3-pil.imagetk amd64 11.3.0-1 [81.1 kB] Get: 300 http://deb.debian.org/debian forky/main amd64 python3-pyparsing all 3.1.3-1 [148 kB] Get: 301 http://deb.debian.org/debian forky/main amd64 python3-contourpy amd64 1.3.1-2 [215 kB] Get: 302 http://deb.debian.org/debian forky/main amd64 python3-cycler all 0.12.1-2 [9616 B] Get: 303 http://deb.debian.org/debian forky/main amd64 python3-brotli amd64 1.1.0-2+b7 [320 kB] Get: 304 http://deb.debian.org/debian forky/main amd64 python3-platformdirs all 4.4.0-1 [16.7 kB] Get: 305 http://deb.debian.org/debian forky/main amd64 python3-fs all 2.4.16-9 [95.5 kB] Get: 306 http://deb.debian.org/debian forky/main amd64 python3-lxml amd64 6.0.2-1 [1447 kB] Get: 307 http://deb.debian.org/debian forky/main amd64 python3-lz4 amd64 4.4.4+dfsg-3 [25.6 kB] Get: 308 http://deb.debian.org/debian forky/main amd64 python3-mpmath all 1.3.0-2 [419 kB] Get: 309 http://deb.debian.org/debian forky/main amd64 python3-sympy all 1.14.0-2 [4228 kB] Get: 310 http://deb.debian.org/debian forky/main amd64 python3-attr all 25.4.0-1 [73.1 kB] Get: 311 http://deb.debian.org/debian forky/main amd64 python3-ufolib2 all 0.17.1+dfsg1-1 [33.0 kB] Get: 312 http://deb.debian.org/debian forky/main amd64 python3-zopfli amd64 0.4.0-1 [10.5 kB] Get: 313 http://deb.debian.org/debian forky/main amd64 unicode-data all 16.0.0-1 [9197 kB] Get: 314 http://deb.debian.org/debian forky/main amd64 python3-fonttools amd64 4.57.0-2 [1457 kB] Get: 315 http://deb.debian.org/debian forky/main amd64 python3-kiwisolver amd64 1.4.10~rc0-1 [61.9 kB] Get: 316 http://deb.debian.org/debian forky/main amd64 python3-matplotlib amd64 3.10.7+dfsg1-1 [22.6 MB] Get: 317 http://deb.debian.org/debian forky/main amd64 python3-ase all 3.26.0-2 [1750 kB] Get: 318 http://deb.debian.org/debian forky/main amd64 python3-autocommand all 2.2.2-3 [13.6 kB] Get: 319 http://deb.debian.org/debian forky/main amd64 python3-babel all 2.17.0-1 [117 kB] Get: 320 http://deb.debian.org/debian forky/main amd64 python3-soupsieve all 2.7-2 [39.0 kB] Get: 321 http://deb.debian.org/debian forky/main amd64 python3-bs4 all 4.14.2-1 [116 kB] Get: 322 http://deb.debian.org/debian forky/main amd64 python3-bson all 4.15.3-2 [93.2 kB] Get: 323 http://deb.debian.org/debian forky/main amd64 python3-certifi all 2025.1.31+ds-1 [9652 B] Get: 324 http://deb.debian.org/debian forky/main amd64 python3-cftime amd64 1.6.5-1 [396 kB] Get: 325 http://deb.debian.org/debian forky/main amd64 python3-chardet all 5.2.0+dfsg-2 [108 kB] Get: 326 http://deb.debian.org/debian forky/main amd64 python3-charset-normalizer amd64 3.4.3-1 [131 kB] Get: 327 http://deb.debian.org/debian forky/main amd64 python3-defusedxml all 0.7.1-3 [43.4 kB] Get: 328 http://deb.debian.org/debian forky/main amd64 python3-dnspython all 2.7.0-1 [164 kB] Get: 329 http://deb.debian.org/debian forky/main amd64 python3-roman-numerals all 3.1.0-2 [8740 B] Get: 330 http://deb.debian.org/debian forky/main amd64 python3-docutils all 0.22.3+dfsg-1 [432 kB] Get: 331 http://deb.debian.org/debian forky/main amd64 python3-idna all 3.10-1 [42.0 kB] Get: 332 http://deb.debian.org/debian forky/main amd64 python3-email-validator all 2.2.0-1 [31.6 kB] Get: 333 http://deb.debian.org/debian forky/main amd64 python3-fastjsonschema all 2.21.1-1 [22.4 kB] Get: 334 http://deb.debian.org/debian forky/main amd64 python3-frozendict all 2.4.6-1 [13.0 kB] Get: 335 http://deb.debian.org/debian forky/main amd64 python3-h5py-serial amd64 3.15.1-3 [976 kB] Get: 336 http://deb.debian.org/debian forky/main amd64 python3-h5py all 3.15.1-3 [18.8 kB] Get: 337 http://deb.debian.org/debian forky/main amd64 python3-imagesize all 1.4.1-1 [6688 B] Get: 338 http://deb.debian.org/debian forky/main amd64 python3-more-itertools all 10.8.0-1 [71.7 kB] Get: 339 http://deb.debian.org/debian forky/main amd64 python3-typeguard all 4.4.4-1 [37.1 kB] Get: 340 http://deb.debian.org/debian forky/main amd64 python3-inflect all 7.5.0-1 [33.0 kB] Get: 341 http://deb.debian.org/debian forky/main amd64 python3-iniconfig all 2.1.0-1 [7432 B] Get: 342 http://deb.debian.org/debian forky/main amd64 python3-jaraco.functools all 4.1.0-1 [12.0 kB] Get: 343 http://deb.debian.org/debian forky/main amd64 python3-pkg-resources all 78.1.1-0.1 [224 kB] Get: 344 http://deb.debian.org/debian forky/main amd64 python3-jaraco.text all 4.0.0-1 [11.4 kB] Get: 345 http://deb.debian.org/debian forky/main amd64 python3-zipp all 3.23.0-1 [11.0 kB] Get: 346 http://deb.debian.org/debian forky/main amd64 python3-setuptools all 78.1.1-0.1 [738 kB] Get: 347 http://deb.debian.org/debian forky/main amd64 python3-jaraco.context all 6.0.1-1 [8276 B] Get: 348 http://deb.debian.org/debian forky/main amd64 python3-markupsafe amd64 3.0.3-1 [13.8 kB] Get: 349 http://deb.debian.org/debian forky/main amd64 python3-jinja2 all 3.1.6-1 [107 kB] Get: 350 http://deb.debian.org/debian forky/main amd64 python3-joblib all 1.4.2-5 [216 kB] Get: 351 http://deb.debian.org/debian forky/main amd64 python3-rpds-py amd64 0.27.1-2 [262 kB] Get: 352 http://deb.debian.org/debian forky/main amd64 python3-referencing all 0.36.2-1 [23.7 kB] Get: 353 http://deb.debian.org/debian forky/main amd64 python3-jsonschema-specifications all 2023.12.1-2 [9020 B] Get: 354 http://deb.debian.org/debian forky/main amd64 python3-jsonschema all 4.25.1-2 [75.7 kB] Get: 355 http://deb.debian.org/debian forky/main amd64 python3-traitlets all 5.14.3+really5.14.3-1 [70.9 kB] Get: 356 http://deb.debian.org/debian forky/main amd64 python3-jupyter-core all 5.7.2-5 [35.3 kB] Get: 357 http://deb.debian.org/debian forky/main amd64 python3-latexcodec all 3.0.0-1 [17.5 kB] Get: 358 http://deb.debian.org/debian forky/main amd64 python3-pytz all 2025.2-4 [31.8 kB] Get: 359 http://deb.debian.org/debian forky/main amd64 python3-pandas-lib amd64 2.3.3+dfsg-2 [4362 kB] Get: 360 http://deb.debian.org/debian forky/main amd64 python3-pandas all 2.3.3+dfsg-2 [2935 kB] Get: 361 http://deb.debian.org/debian forky/main amd64 python3-pydantic-core amd64 2.41.5-1 [1621 kB] Get: 362 http://deb.debian.org/debian forky/main amd64 python3-typing-inspection all 0.4.2-1 [13.8 kB] Get: 363 http://deb.debian.org/debian forky/main amd64 python3-pydantic amd64 2.12.4-1 [380 kB] Get: 364 http://deb.debian.org/debian forky/main amd64 python3-tqdm all 4.67.1-6 [90.9 kB] Get: 365 http://deb.debian.org/debian forky/main amd64 python3-ruamel.yaml.clib amd64 0.2.12+ds-1+b1 [135 kB] Get: 366 http://deb.debian.org/debian forky/main amd64 python3-ruamel.yaml all 0.18.10+ds-1 [147 kB] Get: 367 http://deb.debian.org/debian forky/main amd64 python3-monty all 2025.3.3-1 [46.1 kB] Get: 368 http://deb.debian.org/debian forky/main amd64 python3-mpi4py amd64 4.1.1-1 [805 kB] Get: 369 http://deb.debian.org/debian forky/main amd64 python3-nbformat all 5.9.1-1 [45.1 kB] Get: 370 http://deb.debian.org/debian forky/main amd64 python3-netcdf4 amd64 1.7.3-1 [625 kB] Get: 371 http://deb.debian.org/debian forky/main amd64 python3-networkx all 3.4.2-2 [24.2 MB] Get: 372 http://deb.debian.org/debian forky/main amd64 python3-openbabel amd64 3.1.1+dfsg-14 [577 kB] Get: 373 http://deb.debian.org/debian forky/main amd64 python3-palettable all 3.3.3-3 [62.9 kB] Get: 374 http://deb.debian.org/debian forky/main amd64 python3-symfc all 1.5.4-3 [38.7 kB] Get: 375 http://deb.debian.org/debian forky/main amd64 python3-yaml amd64 6.0.2-2 [137 kB] Get: 376 http://deb.debian.org/debian forky/main amd64 python3-phonopy amd64 2.43.2-1 [341 kB] Get: 377 http://deb.debian.org/debian forky/main amd64 python3-urllib3 all 2.5.0-1 [116 kB] Get: 378 http://deb.debian.org/debian forky/main amd64 python3-requests all 2.32.5+dfsg-1 [72.4 kB] Get: 379 http://deb.debian.org/debian forky/main amd64 python3-tz all 2025.2-4 [4272 B] Get: 380 http://deb.debian.org/debian forky/main amd64 python3-tenacity all 9.1.2-2 [46.2 kB] Get: 381 http://deb.debian.org/debian forky/main amd64 python3-plotly all 5.20.0+dfsg-1 [2726 kB] Get: 382 http://deb.debian.org/debian forky/main amd64 python3-pluggy all 1.6.0-1 [27.1 kB] Get: 383 http://deb.debian.org/debian forky/main amd64 python3-pybtex all 0.25.1-1 [75.2 kB] Get: 384 http://deb.debian.org/debian forky/main amd64 python3-pygments all 2.18.0+dfsg-2 [836 kB] Get: 385 http://deb.debian.org/debian forky/main amd64 python3-pytest all 8.4.2-1 [266 kB] Get: 386 http://deb.debian.org/debian forky/main amd64 python3-snowballstemmer all 3.0.1-1 [63.5 kB] Get: 387 http://deb.debian.org/debian forky/main amd64 sphinx-common all 8.2.3-9 [619 kB] Get: 388 http://deb.debian.org/debian forky/main amd64 python3-sphinx all 8.2.3-9 [477 kB] Get: 389 http://deb.debian.org/debian forky/main amd64 sphinx-rtd-theme-common all 3.0.2+dfsg-3 [1023 kB] Get: 390 http://deb.debian.org/debian forky/main amd64 python3-sphinxcontrib.jquery all 4.1-6 [7496 B] Get: 391 http://deb.debian.org/debian forky/main amd64 python3-sphinx-rtd-theme all 3.0.2+dfsg-3 [29.7 kB] Get: 392 http://deb.debian.org/debian forky/main amd64 python3-tabulate all 0.9.0-1 [45.9 kB] Get: 393 http://deb.debian.org/debian forky/main amd64 python3-uncertainties all 3.2.3-3 [55.8 kB] Get: 394 http://deb.debian.org/debian forky/main amd64 python3-vtk9 amd64 9.5.2+dfsg2-4 [9734 kB] Fetched 591 MB in 35s (17.0 MB/s) Preconfiguring packages ... Selecting previously unselected package fonts-lato. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 19862 files and directories currently installed.) Preparing to unpack .../fonts-lato_2.015-1_all.deb ... Unpacking fonts-lato (2.015-1) ... Selecting previously unselected package libexpat1:amd64. Preparing to unpack .../libexpat1_2.7.3-1_amd64.deb ... Unpacking libexpat1:amd64 (2.7.3-1) ... Selecting previously unselected package libpython3.13-minimal:amd64. Preparing to unpack .../libpython3.13-minimal_3.13.9-1_amd64.deb ... Unpacking libpython3.13-minimal:amd64 (3.13.9-1) ... Selecting previously unselected package python3.13-minimal. Preparing to unpack .../python3.13-minimal_3.13.9-1_amd64.deb ... Unpacking python3.13-minimal (3.13.9-1) ... Setting up libpython3.13-minimal:amd64 (3.13.9-1) ... Setting up libexpat1:amd64 (2.7.3-1) ... Setting up python3.13-minimal (3.13.9-1) ... Selecting previously unselected package python3-minimal. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 20222 files and directories currently installed.) Preparing to unpack .../0-python3-minimal_3.13.7-1_amd64.deb ... Unpacking python3-minimal (3.13.7-1) ... Selecting previously unselected package media-types. Preparing to unpack .../1-media-types_14.0.0_all.deb ... Unpacking media-types (14.0.0) ... Selecting previously unselected package netbase. Preparing to unpack .../2-netbase_6.5_all.deb ... Unpacking netbase (6.5) ... Selecting previously unselected package tzdata. Preparing to unpack .../3-tzdata_2025b-5_all.deb ... Unpacking tzdata (2025b-5) ... Selecting previously unselected package libffi8:amd64. Preparing to unpack .../4-libffi8_3.5.2-2_amd64.deb ... Unpacking libffi8:amd64 (3.5.2-2) ... Selecting previously unselected package readline-common. Preparing to unpack .../5-readline-common_8.3-3_all.deb ... Unpacking readline-common (8.3-3) ... Selecting previously unselected package libreadline8t64:amd64. Preparing to unpack .../6-libreadline8t64_8.3-3_amd64.deb ... Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8 to /lib/x86_64-linux-gnu/libhistory.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libhistory.so.8.2 to /lib/x86_64-linux-gnu/libhistory.so.8.2.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8 to /lib/x86_64-linux-gnu/libreadline.so.8.usr-is-merged by libreadline8t64' Adding 'diversion of /lib/x86_64-linux-gnu/libreadline.so.8.2 to /lib/x86_64-linux-gnu/libreadline.so.8.2.usr-is-merged by libreadline8t64' Unpacking libreadline8t64:amd64 (8.3-3) ... Selecting previously unselected package libpython3.13-stdlib:amd64. Preparing to unpack .../7-libpython3.13-stdlib_3.13.9-1_amd64.deb ... Unpacking libpython3.13-stdlib:amd64 (3.13.9-1) ... Selecting previously unselected package python3.13. Preparing to unpack .../8-python3.13_3.13.9-1_amd64.deb ... Unpacking python3.13 (3.13.9-1) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../9-libpython3-stdlib_3.13.7-1_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.13.7-1) ... Setting up python3-minimal (3.13.7-1) ... Selecting previously unselected package python3. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 21237 files and directories currently installed.) Preparing to unpack .../000-python3_3.13.7-1_amd64.deb ... Unpacking python3 (3.13.7-1) ... Selecting previously unselected package python3-numpy-dev:amd64. Preparing to unpack .../001-python3-numpy-dev_1%3a2.3.4+ds-3_amd64.deb ... Unpacking python3-numpy-dev:amd64 (1:2.3.4+ds-3) ... Selecting previously unselected package libblas3:amd64. Preparing to unpack .../002-libblas3_3.12.1-7_amd64.deb ... Unpacking libblas3:amd64 (3.12.1-7) ... Selecting previously unselected package libgfortran5:amd64. Preparing to unpack .../003-libgfortran5_15.2.0-7_amd64.deb ... Unpacking libgfortran5:amd64 (15.2.0-7) ... Selecting previously unselected package liblapack3:amd64. Preparing to unpack .../004-liblapack3_3.12.1-7_amd64.deb ... Unpacking liblapack3:amd64 (3.12.1-7) ... Selecting previously unselected package python3-numpy. Preparing to unpack .../005-python3-numpy_1%3a2.3.4+ds-3_amd64.deb ... Unpacking python3-numpy (1:2.3.4+ds-3) ... Selecting previously unselected package libproc2-0:amd64. Preparing to unpack .../006-libproc2-0_2%3a4.0.4-9_amd64.deb ... Unpacking libproc2-0:amd64 (2:4.0.4-9) ... Selecting previously unselected package procps. Preparing to unpack .../007-procps_2%3a4.0.4-9_amd64.deb ... Unpacking procps (2:4.0.4-9) ... Selecting previously unselected package sensible-utils. Preparing to unpack .../008-sensible-utils_0.0.26_all.deb ... Unpacking sensible-utils (0.0.26) ... Selecting previously unselected package openssl. Preparing to unpack .../009-openssl_3.5.4-1_amd64.deb ... Unpacking openssl (3.5.4-1) ... Selecting previously unselected package ca-certificates. Preparing to unpack .../010-ca-certificates_20250419_all.deb ... Unpacking ca-certificates (20250419) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../011-libmagic-mgc_1%3a5.46-5_amd64.deb ... Unpacking libmagic-mgc (1:5.46-5) ... Selecting previously unselected package libmagic1t64:amd64. Preparing to unpack .../012-libmagic1t64_1%3a5.46-5_amd64.deb ... Unpacking libmagic1t64:amd64 (1:5.46-5) ... Selecting previously unselected package file. Preparing to unpack .../013-file_1%3a5.46-5_amd64.deb ... Unpacking file (1:5.46-5) ... Selecting previously unselected package gettext-base. Preparing to unpack .../014-gettext-base_0.23.2-1_amd64.deb ... Unpacking gettext-base (0.23.2-1) ... Selecting previously unselected package libuchardet0:amd64. Preparing to unpack .../015-libuchardet0_0.0.8-2_amd64.deb ... Unpacking libuchardet0:amd64 (0.0.8-2) ... Selecting previously unselected package groff-base. Preparing to unpack .../016-groff-base_1.23.0-9_amd64.deb ... Unpacking groff-base (1.23.0-9) ... Selecting previously unselected package bsdextrautils. Preparing to unpack .../017-bsdextrautils_2.41.2-4_amd64.deb ... Unpacking bsdextrautils (2.41.2-4) ... Selecting previously unselected package libpipeline1:amd64. Preparing to unpack .../018-libpipeline1_1.5.8-1_amd64.deb ... Unpacking libpipeline1:amd64 (1.5.8-1) ... Selecting previously unselected package man-db. Preparing to unpack .../019-man-db_2.13.1-1_amd64.deb ... Unpacking man-db (2.13.1-1) ... Selecting previously unselected package libedit2:amd64. Preparing to unpack .../020-libedit2_3.1-20250104-1_amd64.deb ... Unpacking libedit2:amd64 (3.1-20250104-1) ... Selecting previously unselected package libcbor0.10:amd64. Preparing to unpack .../021-libcbor0.10_0.10.2-2.1_amd64.deb ... Unpacking libcbor0.10:amd64 (0.10.2-2.1) ... Selecting previously unselected package libfido2-1:amd64. Preparing to unpack .../022-libfido2-1_1.16.0-2_amd64.deb ... Unpacking libfido2-1:amd64 (1.16.0-2) ... Selecting previously unselected package libkrb5support0:amd64. Preparing to unpack .../023-libkrb5support0_1.22.1-2_amd64.deb ... Unpacking libkrb5support0:amd64 (1.22.1-2) ... Selecting previously unselected package libcom-err2:amd64. Preparing to unpack .../024-libcom-err2_1.47.2-3+b3_amd64.deb ... Unpacking libcom-err2:amd64 (1.47.2-3+b3) ... Selecting previously unselected package libk5crypto3:amd64. Preparing to unpack .../025-libk5crypto3_1.22.1-2_amd64.deb ... 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Current default time zone: 'Etc/UTC' Local time is now: Fri Nov 21 02:37:26 UTC 2025. Universal Time is now: Fri Nov 21 02:37:26 UTC 2025. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up libxcb-present0:amd64 (1.17.0-2+b1) ... Setting up unicode-data (16.0.0-1) ... Setting up libsymspg2:amd64 (2.6.0-3) ... Setting up autotools-dev (20240727.1) ... Setting up libz3-4:amd64 (4.13.3-1) ... Setting up libblas3:amd64 (3.12.1-7) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/blas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode Setting up libmunge2:amd64 (0.5.16-1) ... Setting up libexpat1-dev:amd64 (2.7.3-1) ... Setting up libjpeg62-turbo:amd64 (1:2.1.5-4) ... Setting up libzopfli1 (1.0.3-3) ... Setting up libx11-data (2:1.8.12-1) ... Setting up libsvtav1enc2:amd64 (2.3.0+dfsg-1) ... Setting up libxcb-sync1:amd64 (1.17.0-2+b1) ... Setting up libjsoncpp26:amd64 (1.9.6-5) ... 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Setting up libglib2.0-0t64:amd64 (2.86.1-2) ... No schema files found: doing nothing. Setting up libjs-jquery-ui (1.13.2+dfsg-1) ... Setting up libllvm17t64:amd64 (1:17.0.6-23) ... Setting up packmol (1:21.1.1-1) ... Setting up libfreetype6:amd64 (2.13.3+dfsg-1) ... Setting up sphinx-common (8.2.3-9) ... Setting up shared-mime-info (2.4-5+b3) ... Setting up libp11-kit0:amd64 (0.25.9-2) ... Setting up libxkbcommon-x11-0:amd64 (1.12.3-1) ... Setting up libgssapi-krb5-2:amd64 (1.22.1-2) ... Setting up libngtcp2-crypto-ossl0:amd64 (1.16.0-1) ... Setting up libreadline8t64:amd64 (8.3-3) ... Setting up dh-strip-nondeterminism (1.15.0-1) ... Setting up libdrm2:amd64 (2.4.127-1) ... Setting up groff-base (1.23.0-9) ... Setting up xml-core (0.19) ... Setting up libharfbuzz0b:amd64 (12.1.0-1) ... Setting up libamd-comgr2:amd64 (6.0+git20231212.4510c28+dfsg-3+b2) ... Setting up libxss1:amd64 (1:1.2.3-1+b3) ... Setting up libfontconfig1:amd64 (2.15.0-2.4) ... Setting up libsm6:amd64 (2:1.2.6-1) ... Setting up libpython3.13-stdlib:amd64 (3.13.9-1) ... Setting up libgudev-1.0-0:amd64 (238-7) ... Setting up libpython3-stdlib:amd64 (3.13.7-1) ... Setting up libdrm-amdgpu1:amd64 (2.4.127-1) ... Setting up libpython3.13:amd64 (3.13.9-1) ... Setting up libgnutls30t64:amd64 (3.8.10-3) ... Setting up libqt6core6t64:amd64 (6.9.2+dfsg-3) ... Setting up libibverbs1:amd64 (56.1-1+b1) ... Setting up fontconfig (2.15.0-2.4) ... Regenerating fonts cache... done. Setting up libxft2:amd64 (2.3.6-1+b4) ... Setting up ibverbs-providers:amd64 (56.1-1+b1) ... Setting up python3.13 (3.13.9-1) ... Setting up libwacom9:amd64 (2.16.1-1) ... Setting up openssh-client (1:10.2p1-2) ... Setting up po-debconf (1.0.21+nmu1) ... Setting up libtk8.6:amd64 (8.6.17-1) ... Setting up libdrm-intel1:amd64 (2.4.127-1) ... Setting up libpsl5t64:amd64 (0.21.2-1.1+b1) ... Setting up python3 (3.13.7-1) ... Setting up libtbb12:amd64 (2022.1.0-3) ... 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Setting up python3-traitlets (5.14.3+really5.14.3-1) ... Setting up librdmacm1t64:amd64 (56.1-1+b1) ... Setting up python3-roman-numerals (3.1.0-2) ... Setting up python3-dateutil (2.9.0-4) ... Setting up python3-contourpy (1.3.1-2) ... Setting up python3-email-validator (2.2.0-1) ... Setting up python3-mpmath (1.3.0-2) ... Setting up python3-spglib (2.6.0-3) ... Setting up python3-soupsieve (2.7-2) ... Setting up python3-jupyter-core (5.7.2-5) ... Setting up libngtcp2-crypto-gnutls8:amd64 (1.16.0-1) ... Setting up libhsakmt1:amd64 (6.2.4+ds-1) ... Setting up libqt6dbus6:amd64 (6.9.2+dfsg-3) ... Setting up python3-imagesize (1.4.1-1) ... Setting up python3-uncertainties (3.2.3-3) ... Setting up dh-python (6.20250414) ... Setting up python3-more-itertools (10.8.0-1) ... Setting up libfabric1:amd64 (2.1.0-1.1) ... Setting up python3-iniconfig (2.1.0-1) ... Setting up libinput10:amd64 (1.28.1-1) ... Setting up python3-sympy (1.14.0-2) ... Setting up python3-attr (25.4.0-1) ... Setting up mesa-libgallium:amd64 (25.2.6-1) ... Setting up tk8.6-blt2.5 (2.5.3+dfsg-8) ... Setting up python3-scipy (1.16.3-1) ... Setting up libpython3-dev:amd64 (3.13.7-1) ... Setting up python3-pydantic-core (2.41.5-1) ... Setting up python3-jaraco.functools (4.1.0-1) ... Setting up python3-typing-inspection (0.4.2-1) ... Setting up python3-jaraco.context (6.0.1-1) ... Setting up libcurl4t64:amd64 (8.17.0-2) ... Setting up python3-joblib (1.4.2-5) ... Setting up libgbm1:amd64 (25.2.6-1) ... Setting up python3-babel (2.17.0-1) ... update-alternatives: using /usr/bin/pybabel-python3 to provide /usr/bin/pybabel (pybabel) in auto mode Setting up python3-lz4 (4.4.4+dfsg-3) ... Setting up python3-defusedxml (0.7.1-3) ... Setting up python3-charset-normalizer (3.4.3-1) ... Setting up python3.13-dev (3.13.9-1) ... Setting up python3-pytest (8.4.2-1) ... Setting up python3-alabaster (0.7.16-0.1) ... Setting up blt (2.5.3+dfsg-8) ... Setting up python3-tenacity (9.1.2-2) ... Setting up python3-pandas-lib:amd64 (2.3.3+dfsg-2) ... Setting up python3-tqdm (4.67.1-6) ... Setting up python3-typeguard (4.4.4-1) ... Setting up libgl1-mesa-dri:amd64 (25.2.6-1) ... Setting up python3-ruamel.yaml.clib (0.2.12+ds-1+b1) ... Setting up python3-frozendict (2.4.6-1) ... Setting up libcurl3t64-gnutls:amd64 (8.17.0-2) ... Setting up python3-tabulate (0.9.0-1) ... Setting up python3-latexcodec (3.0.0-1) ... Setting up python3-all (3.13.7-1) ... Setting up libopenbabel7 (3.1.1+dfsg-14) ... Setting up python3-yaml (6.0.2-2) ... Setting up python3-tk:amd64 (3.13.9-1) ... Setting up debhelper (13.28) ... Setting up python3-pytz (2025.2-4) ... Setting up python3-wheel (0.46.1-2) ... Setting up python3-tz (2025.2-4) ... Setting up python3-bs4 (4.14.2-1) ... Setting up python3-pil:amd64 (11.3.0-1) ... Setting up python3-inflect (7.5.0-1) ... Setting up libegl-mesa0:amd64 (25.2.6-1) ... Setting up python3-pandas (2.3.3+dfsg-2) ... Setting up python3-pil.imagetk:amd64 (11.3.0-1) ... Setting up libpython3-all-dev:amd64 (3.13.7-1) ... Setting up python3-jaraco.text (4.0.0-1) ... Setting up python3-pydantic (2.12.4-1) ... Setting up python3-dev (3.13.7-1) ... Setting up python3-requests (2.32.5+dfsg-1) ... Setting up python3-cftime (1.6.5-1) ... Setting up python3-pybtex (0.25.1-1) ... Setting up python3-ruamel.yaml (0.18.10+ds-1) ... Setting up libhdf5-310:amd64 (1.14.5+repack-4) ... Setting up libhsa-runtime64-1:amd64 (6.1.2-3) ... Setting up python3-monty (2025.3.3-1) ... Setting up libegl1:amd64 (1.7.0-1+b2) ... Setting up python3-symfc (1.5.4-3) ... Setting up python3-build (1.2.2-4) ... Setting up python3-referencing (0.36.2-1) ... Setting up python3-pkg-resources (78.1.1-0.1) ... Setting up python3-all-dev (3.13.7-1) ... Setting up libhdf5-hl-310:amd64 (1.14.5+repack-4) ... Setting up libglx-mesa0:amd64 (25.2.6-1) ... Setting up python3-setuptools (78.1.1-0.1) ... Setting up libglx0:amd64 (1.7.0-1+b2) ... Setting up python3-openbabel (3.1.1+dfsg-14) ... Setting up libproj25:amd64 (9.7.0-1) ... Setting up pybuild-plugin-pyproject (6.20250414) ... Setting up libnetcdf22:amd64 (1:4.9.3-1+b1) ... Setting up python3-h5py-serial (3.15.1-3) ... Setting up python3-networkx (3.4.2-2) ... Setting up libgl1:amd64 (1.7.0-1+b2) ... Setting up libqt6gui6:amd64 (6.9.2+dfsg-3) ... Setting up libamdhip64-5:amd64 (5.7.1-7) ... Setting up python3-h5py (3.15.1-3) ... Setting up python3-jsonschema-specifications (2023.12.1-2) ... Setting up python3-netcdf4 (1.7.3-1) ... Setting up libucx0:amd64 (1.19.0+ds-1) ... Setting up libqt6opengl6:amd64 (6.9.2+dfsg-3) ... Setting up libgl2ps1.4:amd64 (1.4.2+dfsg1-4) ... Setting up libqt6widgets6:amd64 (6.9.2+dfsg-3) ... Setting up python3-jsonschema (4.25.1-2) ... Setting up libqt6openglwidgets6:amd64 (6.9.2+dfsg-3) ... Setting up libopenmpi40:amd64 (5.0.9-1) ... Setting up libvtk9.5:amd64 (9.5.2+dfsg2-4) ... Setting up python3-nbformat (5.9.1-1) ... Setting up libvtk9.5-qt:amd64 (9.5.2+dfsg2-4) ... Setting up python3-plotly (5.20.0+dfsg-1) ... Setting up openmpi-bin (5.0.9-1) ... update-alternatives: using /usr/bin/mpirun.openmpi to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.openmpi.1.gz (of link group mpirun) doesn't exist update-alternatives: using /usr/bin/mpicc.openmpi to provide /usr/bin/mpicc (mpi) in auto mode Setting up mpi-default-bin (1.19) ... Setting up python3-mpi4py (4.1.1-1) ... Setting up python3-vtk9 (9.5.2+dfsg2-4) ... Setting up python3-ufolib2 (0.17.1+dfsg1-1) ... Setting up python3-fonttools (4.57.0-2) ... Setting up python3-matplotlib (3.10.7+dfsg1-1) ... Setting up python3-ase (3.26.0-2) ... Setting up python3-phonopy (2.43.2-1) ... Processing triggers for libc-bin (2.41-12) ... Processing triggers for sgml-base (1.31+nmu1) ... Setting up docutils-common (0.22.3+dfsg-1) ... Processing triggers for sgml-base (1.31+nmu1) ... Setting up python3-docutils (0.22.3+dfsg-1) ... Setting up python3-sphinx (8.2.3-9) ... Setting up python3-sphinxcontrib.jquery (4.1-6) ... Setting up python3-sphinx-rtd-theme (3.0.2+dfsg-3) ... Processing triggers for ca-certificates (20250419) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Reading package lists... Building dependency tree... Reading state information... Reading extended state information... Initializing package states... Writing extended state information... Building tag database... -> Finished parsing the build-deps I: Building the package I: Running cd /build/reproducible-path/pymatgen-2025.2.18+dfsg1/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../pymatgen_2025.2.18+dfsg1-5_source.changes dpkg-buildpackage: info: source package pymatgen dpkg-buildpackage: info: source version 2025.2.18+dfsg1-5 dpkg-buildpackage: info: source distribution unstable dpkg-buildpackage: info: source changed by Santiago Vila dpkg-source --before-build . dpkg-buildpackage: info: host architecture amd64 dpkg-source: info: using options from pymatgen-2025.2.18+dfsg1/debian/source/options: --extend-diff-ignore=^[^/]*[.]egg-info/ debian/rules clean dh clean --buildsystem=pybuild dh_auto_clean -O--buildsystem=pybuild debian/rules execute_after_dh_auto_clean make[1]: Entering directory '/build/reproducible-path/pymatgen-2025.2.18+dfsg1' rm -f pymatgen/optimization/linear_assignment.c pymatgen/optimization/neighbors.c pymatgen/util/coord_cython.c rm -rf pd.json .hypothesis tmp_dir make[1]: Leaving directory '/build/reproducible-path/pymatgen-2025.2.18+dfsg1' dh_autoreconf_clean -O--buildsystem=pybuild dh_clean -O--buildsystem=pybuild debian/rules binary dh binary --buildsystem=pybuild dh_update_autotools_config -O--buildsystem=pybuild dh_autoreconf -O--buildsystem=pybuild dh_auto_configure -O--buildsystem=pybuild dh_auto_build -O--buildsystem=pybuild I: pybuild plugin_pyproject:129: Building wheel for python3.13 with "build" module I: pybuild base:311: python3.13 -m build --skip-dependency-check --no-isolation --wheel --outdir /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen * Building wheel... /usr/lib/python3/dist-packages/setuptools/config/_apply_pyprojecttoml.py:82: SetuptoolsDeprecationWarning: `project.license` as a TOML table is deprecated !! ******************************************************************************** Please use a simple string containing a SPDX expression for `project.license`. You can also use `project.license-files`. (Both options available on setuptools>=77.0.0). By 2026-Feb-18, you need to update your project and remove deprecated calls or your builds will no longer be supported. See https://packaging.python.org/en/latest/guides/writing-pyproject-toml/#license for details. ******************************************************************************** !! corresp(dist, value, root_dir) /usr/lib/python3/dist-packages/setuptools/config/_apply_pyprojecttoml.py:61: SetuptoolsDeprecationWarning: License classifiers are deprecated. !! ******************************************************************************** Please consider removing the following classifiers in favor of a SPDX license expression: License :: OSI Approved :: MIT License See https://packaging.python.org/en/latest/guides/writing-pyproject-toml/#license for details. ******************************************************************************** !! dist._finalize_license_expression() /usr/lib/python3/dist-packages/setuptools/dist.py:759: SetuptoolsDeprecationWarning: License classifiers are deprecated. !! ******************************************************************************** Please consider removing the following classifiers in favor of a SPDX license expression: License :: OSI Approved :: MIT License See https://packaging.python.org/en/latest/guides/writing-pyproject-toml/#license for details. ******************************************************************************** !! self._finalize_license_expression() running bdist_wheel running build running build_py creating build/lib.linux-x86_64-cpython-313/pymatgen copying src/pymatgen/dao.py -> build/lib.linux-x86_64-cpython-313/pymatgen creating build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/packmol.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/cif.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/ase.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/atat.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/res.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/gaussian.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/jarvis.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/lmto.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/optimade.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/common.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/multiwfn.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/phonopy.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/zeopp.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/core.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/xr.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/fiesta.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/icet.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/shengbte.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/wannier90.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/xcrysden.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/babel.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/template.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/prismatic.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/nwchem.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/adf.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/cssr.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/xyz.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/openff.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io copying src/pymatgen/io/pwscf.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io creating build/lib.linux-x86_64-cpython-313/pymatgen/apps copying src/pymatgen/apps/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps creating build/lib.linux-x86_64-cpython-313/pymatgen/vis copying src/pymatgen/vis/structure_vtk.py -> build/lib.linux-x86_64-cpython-313/pymatgen/vis copying src/pymatgen/vis/plotters.py -> build/lib.linux-x86_64-cpython-313/pymatgen/vis copying src/pymatgen/vis/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/vis copying src/pymatgen/vis/structure_chemview.py -> build/lib.linux-x86_64-cpython-313/pymatgen/vis creating build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure copying src/pymatgen/electronic_structure/dos.py -> build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure copying src/pymatgen/electronic_structure/plotter.py -> build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure copying src/pymatgen/electronic_structure/boltztrap.py -> build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure copying src/pymatgen/electronic_structure/bandstructure.py -> build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure copying src/pymatgen/electronic_structure/boltztrap2.py -> build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure copying src/pymatgen/electronic_structure/core.py -> build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure copying src/pymatgen/electronic_structure/cohp.py -> build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure copying src/pymatgen/electronic_structure/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure creating build/lib.linux-x86_64-cpython-313/pymatgen/ext copying src/pymatgen/ext/optimade.py -> build/lib.linux-x86_64-cpython-313/pymatgen/ext copying src/pymatgen/ext/matproj_legacy.py -> build/lib.linux-x86_64-cpython-313/pymatgen/ext copying src/pymatgen/ext/cod.py -> build/lib.linux-x86_64-cpython-313/pymatgen/ext copying src/pymatgen/ext/matproj.py -> build/lib.linux-x86_64-cpython-313/pymatgen/ext creating build/lib.linux-x86_64-cpython-313/pymatgen/optimization copying src/pymatgen/optimization/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/optimization creating build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/bandstructure.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/kpath.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/analyzer.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/maggroups.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/structure.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/groups.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/settings.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/site_symmetries.py -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry creating build/lib.linux-x86_64-cpython-313/pymatgen/command_line copying src/pymatgen/command_line/enumlib_caller.py -> build/lib.linux-x86_64-cpython-313/pymatgen/command_line copying src/pymatgen/command_line/bader_caller.py -> build/lib.linux-x86_64-cpython-313/pymatgen/command_line copying src/pymatgen/command_line/mcsqs_caller.py -> build/lib.linux-x86_64-cpython-313/pymatgen/command_line copying src/pymatgen/command_line/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/command_line copying src/pymatgen/command_line/critic2_caller.py -> build/lib.linux-x86_64-cpython-313/pymatgen/command_line copying src/pymatgen/command_line/gulp_caller.py -> build/lib.linux-x86_64-cpython-313/pymatgen/command_line copying src/pymatgen/command_line/vampire_caller.py -> build/lib.linux-x86_64-cpython-313/pymatgen/command_line copying src/pymatgen/command_line/chargemol_caller.py -> build/lib.linux-x86_64-cpython-313/pymatgen/command_line creating build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/surface.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/molecular_orbitals.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/bonds.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/units.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/xcfunc.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/spectrum.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/composition.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/interface.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/periodic_table.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/lattice.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/libxcfunc.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/structure.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/ion.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/tensors.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/trajectory.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/sites.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/operations.py -> build/lib.linux-x86_64-cpython-313/pymatgen/core creating build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/computed_entries.py -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/mixing_scheme.py -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/exp_entries.py -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/correction_calculator.py -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/compatibility.py -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/entry_tools.py -> build/lib.linux-x86_64-cpython-313/pymatgen/entries creating build/lib.linux-x86_64-cpython-313/pymatgen/phonon copying src/pymatgen/phonon/dos.py -> build/lib.linux-x86_64-cpython-313/pymatgen/phonon copying src/pymatgen/phonon/plotter.py -> build/lib.linux-x86_64-cpython-313/pymatgen/phonon copying src/pymatgen/phonon/bandstructure.py -> build/lib.linux-x86_64-cpython-313/pymatgen/phonon copying src/pymatgen/phonon/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/phonon copying src/pymatgen/phonon/ir_spectra.py -> build/lib.linux-x86_64-cpython-313/pymatgen/phonon copying src/pymatgen/phonon/gruneisen.py -> build/lib.linux-x86_64-cpython-313/pymatgen/phonon copying src/pymatgen/phonon/thermal_displacements.py -> build/lib.linux-x86_64-cpython-313/pymatgen/phonon creating build/lib.linux-x86_64-cpython-313/pymatgen/transformations copying src/pymatgen/transformations/site_transformations.py -> build/lib.linux-x86_64-cpython-313/pymatgen/transformations copying src/pymatgen/transformations/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/transformations copying src/pymatgen/transformations/standard_transformations.py -> build/lib.linux-x86_64-cpython-313/pymatgen/transformations copying src/pymatgen/transformations/transformation_abc.py -> build/lib.linux-x86_64-cpython-313/pymatgen/transformations copying src/pymatgen/transformations/advanced_transformations.py -> build/lib.linux-x86_64-cpython-313/pymatgen/transformations creating build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/provenance.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/num.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/graph_hashing.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/testing.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/string.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/misc.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/due.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/joblib.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/typing.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/coord.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/plotting.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/io_utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/numba.py -> build/lib.linux-x86_64-cpython-313/pymatgen/util creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/quasirrho.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/excitation.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/piezo.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/eos.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/thermochemistry.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/hhi.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/molecule_structure_comparator.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/transition_state.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/wulff.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/bond_dissociation.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/adsorption.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/chempot_diagram.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/cost.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/energy_models.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/ewald.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/piezo_sensitivity.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/structure_analyzer.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/pourbaix_diagram.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/surface_analysis.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/structure_matcher.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/bond_valence.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/reaction_calculator.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/phase_diagram.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/xps.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/prototypes.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/local_env.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/disorder.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/molecule_matcher.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/fragmenter.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/quasiharmonic.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/graphs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/dimensionality.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/functional_groups.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/nmr.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/interface_reactions.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis creating build/lib.linux-x86_64-cpython-313/pymatgen/alchemy copying src/pymatgen/alchemy/materials.py -> build/lib.linux-x86_64-cpython-313/pymatgen/alchemy copying src/pymatgen/alchemy/filters.py -> build/lib.linux-x86_64-cpython-313/pymatgen/alchemy copying src/pymatgen/alchemy/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/alchemy copying src/pymatgen/alchemy/transmuters.py -> build/lib.linux-x86_64-cpython-313/pymatgen/alchemy creating build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/pmg.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/pmg_analyze.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/pmg_potcar.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/pmg_config.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/get_environment.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/feff_plot_cross_section.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/feff_plot_dos.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/pmg_plot.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli copying src/pymatgen/cli/pmg_structure.py -> build/lib.linux-x86_64-cpython-313/pymatgen/cli creating build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit copying src/pymatgen/io/abinit/netcdf.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit copying src/pymatgen/io/abinit/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit copying src/pymatgen/io/abinit/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit copying src/pymatgen/io/abinit/variable.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit copying src/pymatgen/io/abinit/pseudos.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit copying src/pymatgen/io/abinit/abiobjects.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit copying src/pymatgen/io/abinit/abitimer.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit creating build/lib.linux-x86_64-cpython-313/pymatgen/io/aims copying src/pymatgen/io/aims/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims copying src/pymatgen/io/aims/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims copying src/pymatgen/io/aims/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims copying src/pymatgen/io/aims/parsers.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims creating build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem copying src/pymatgen/io/qchem/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem copying src/pymatgen/io/qchem/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem copying src/pymatgen/io/qchem/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem copying src/pymatgen/io/qchem/sets.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem copying src/pymatgen/io/qchem/utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem creating build/lib.linux-x86_64-cpython-313/pymatgen/io/pwmat copying src/pymatgen/io/pwmat/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/pwmat copying src/pymatgen/io/pwmat/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/pwmat copying src/pymatgen/io/pwmat/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/pwmat creating build/lib.linux-x86_64-cpython-313/pymatgen/io/xtb copying src/pymatgen/io/xtb/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/xtb copying src/pymatgen/io/xtb/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/xtb copying src/pymatgen/io/xtb/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/xtb creating build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps copying src/pymatgen/io/lammps/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps copying src/pymatgen/io/lammps/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps copying src/pymatgen/io/lammps/data.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps copying src/pymatgen/io/lammps/generators.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps copying src/pymatgen/io/lammps/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps copying src/pymatgen/io/lammps/sets.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps copying src/pymatgen/io/lammps/utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps creating build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k copying src/pymatgen/io/cp2k/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k copying src/pymatgen/io/cp2k/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k copying src/pymatgen/io/cp2k/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k copying src/pymatgen/io/cp2k/sets.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k copying src/pymatgen/io/cp2k/utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k creating build/lib.linux-x86_64-cpython-313/pymatgen/io/exciting copying src/pymatgen/io/exciting/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/exciting copying src/pymatgen/io/exciting/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/exciting creating build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/jdftxoutfileslice.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/jelstep.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/_output_utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/joutstructures.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/jdftxinfile_master_format.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/joutstructure.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/jdftxinfile_ref_options.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/jminsettings.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx copying src/pymatgen/io/jdftx/generic_tags.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx creating build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/optics.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/sets.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/help.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp creating build/lib.linux-x86_64-cpython-313/pymatgen/io/feff copying src/pymatgen/io/feff/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/feff copying src/pymatgen/io/feff/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/feff copying src/pymatgen/io/feff/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/feff copying src/pymatgen/io/feff/sets.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/feff creating build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster copying src/pymatgen/io/lobster/inputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster copying src/pymatgen/io/lobster/outputs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster copying src/pymatgen/io/lobster/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster copying src/pymatgen/io/lobster/lobsterenv.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster creating build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets copying src/pymatgen/io/aims/sets/base.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets copying src/pymatgen/io/aims/sets/magnetism.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets copying src/pymatgen/io/aims/sets/core.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets copying src/pymatgen/io/aims/sets/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets copying src/pymatgen/io/aims/sets/bs.py -> build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets creating build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery copying src/pymatgen/apps/battery/plotter.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery copying src/pymatgen/apps/battery/conversion_battery.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery copying src/pymatgen/apps/battery/insertion_battery.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery copying src/pymatgen/apps/battery/analyzer.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery copying src/pymatgen/apps/battery/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery copying src/pymatgen/apps/battery/battery_abc.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery creating build/lib.linux-x86_64-cpython-313/pymatgen/apps/borg copying src/pymatgen/apps/borg/queen.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/borg copying src/pymatgen/apps/borg/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/borg copying src/pymatgen/apps/borg/hive.py -> build/lib.linux-x86_64-cpython-313/pymatgen/apps/borg creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces copying src/pymatgen/analysis/interfaces/coherent_interfaces.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces copying src/pymatgen/analysis/interfaces/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces copying src/pymatgen/analysis/interfaces/substrate_analyzer.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces copying src/pymatgen/analysis/interfaces/zsl.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/topological copying src/pymatgen/analysis/topological/spillage.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/topological copying src/pymatgen/analysis/topological/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/topological creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/xas copying src/pymatgen/analysis/xas/spectrum.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/xas copying src/pymatgen/analysis/xas/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/xas creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction copying src/pymatgen/analysis/structure_prediction/substitutor.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction copying src/pymatgen/analysis/structure_prediction/volume_predictor.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction copying src/pymatgen/analysis/structure_prediction/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction copying src/pymatgen/analysis/structure_prediction/substitution_probability.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction copying src/pymatgen/analysis/structure_prediction/dopant_predictor.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/ferroelectricity copying src/pymatgen/analysis/ferroelectricity/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/ferroelectricity copying src/pymatgen/analysis/ferroelectricity/polarization.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/ferroelectricity creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/solar copying src/pymatgen/analysis/solar/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/solar copying src/pymatgen/analysis/solar/slme.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/solar creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction copying src/pymatgen/analysis/diffraction/tem.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction copying src/pymatgen/analysis/diffraction/neutron.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction copying src/pymatgen/analysis/diffraction/core.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction copying src/pymatgen/analysis/diffraction/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction copying src/pymatgen/analysis/diffraction/xrd.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/gb copying src/pymatgen/analysis/gb/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/gb copying src/pymatgen/analysis/gb/grain.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/gb creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism copying src/pymatgen/analysis/magnetism/analyzer.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism copying src/pymatgen/analysis/magnetism/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism copying src/pymatgen/analysis/magnetism/heisenberg.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism copying src/pymatgen/analysis/magnetism/jahnteller.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity copying src/pymatgen/analysis/elasticity/strain.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity copying src/pymatgen/analysis/elasticity/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity copying src/pymatgen/analysis/elasticity/elastic.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity copying src/pymatgen/analysis/elasticity/stress.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv copying src/pymatgen/analysis/chemenv/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/scripts_utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/math_utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/chemenv_config.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/func_utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/chemenv_errors.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/graph_utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils copying src/pymatgen/analysis/chemenv/utils/defs_utils.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity copying src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity copying src/pymatgen/analysis/chemenv/connectivity/structure_connectivity.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity copying src/pymatgen/analysis/chemenv/connectivity/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity copying src/pymatgen/analysis/chemenv/connectivity/connected_components.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity copying src/pymatgen/analysis/chemenv/connectivity/connectivity_finder.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments copying src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments copying src/pymatgen/analysis/chemenv/coordination_environments/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments copying src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments copying src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/__init__.py -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/py.typed -> build/lib.linux-x86_64-cpython-313/pymatgen copying src/pymatgen/vis/ElementColorSchemes.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/vis copying src/pymatgen/symmetry/symm_data.json -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/symm_ops.json -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/symm_data_magnetic.sqlite -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/symm_data.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/symmetry/symm_ops.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/symmetry copying src/pymatgen/core/libxc_docs.json -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/reconstructions_archive.json -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/func_groups.json -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/periodic_table.json -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/quad_data.json -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/core/bond_lengths.json -> build/lib.linux-x86_64-cpython-313/pymatgen/core copying src/pymatgen/entries/exp_compounds.json.gz -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/calc_compounds.json.gz -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/MP2020Compatibility.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/MITCompatibility.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/entries copying src/pymatgen/entries/MPCompatibility.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/entries creating build/lib.linux-x86_64-cpython-313/pymatgen/entries/data copying src/pymatgen/entries/data/nist_gas_gf.json -> build/lib.linux-x86_64-cpython-313/pymatgen/entries/data copying src/pymatgen/entries/data/g_els.json -> build/lib.linux-x86_64-cpython-313/pymatgen/entries/data copying src/pymatgen/util/plotly_pd_layouts.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/plotly_interface_rxn_layouts.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util copying src/pymatgen/util/plotly_chempot_layouts.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util creating build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/SrTiO3.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/TlBiSe2.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Pb2TiZrO6.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Li3V2(PO4)3.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/CsCl.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Si_SiO2_Interface.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/BaNiO3.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/LiFePO4.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Li2O.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/TiO2.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/VO2.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/La2CoO4F.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Si.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Graphite.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Sn.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/K2O2.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Li2O2.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/NaFePO4.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/SiO2.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/Li10GeP2S12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/util/structures/He_BCC.json -> build/lib.linux-x86_64-cpython-313/pymatgen/util/structures copying src/pymatgen/analysis/atomic_subshell_photoionization_cross_sections.csv -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/costdb_elements.csv -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/hhi_data.csv -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/ionic_radii.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/aflow_prototypes.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/op_params.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/bonds_jmol_ob.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/icsd_bv.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/cn_opt_params.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/bvparam_1991.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/analysis/vesta_cutoffs.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis copying src/pymatgen/io/lammps/CoeffsDataType.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps creating build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates copying src/pymatgen/io/lammps/templates/thermalization.template -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates copying src/pymatgen/io/lammps/templates/minimization.template -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates copying src/pymatgen/io/lammps/templates/md.template -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates copying src/pymatgen/io/lammps/templates/msd.template -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates copying src/pymatgen/io/vasp/vasp_potcar_file_hashes.json -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/incar_parameters.json -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/vasp_potcar_pymatgen_hashes.json -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/potcar-summary-stats.json.bz2 -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/PBE64Base.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MPSCANRelaxSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MP24RelaxSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/PBE54Base.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MPHSERelaxSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MVLGWSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MVLRelax52Set.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MITRelaxSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MPAbsorptionSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MPRelaxSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/vdW_parameters.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/VASPIncarBase.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/vasp/MatPESStaticSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp copying src/pymatgen/io/feff/MPELNESSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/feff copying src/pymatgen/io/feff/MPXANESSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/feff copying src/pymatgen/io/feff/MPEXELFSSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/feff copying src/pymatgen/io/feff/MPEXAFSSet.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/feff creating build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/lobster_basis copying src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/lobster_basis copying src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/lobster_basis copying src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/lobster_basis copying src/pymatgen/analysis/structure_prediction/DLS_bond_params.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction creating build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/data copying src/pymatgen/analysis/structure_prediction/data/pair_correlation.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/data copying src/pymatgen/analysis/structure_prediction/data/lambda.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/data copying src/pymatgen/analysis/solar/am1.5G.dat -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/solar copying src/pymatgen/analysis/diffraction/atomic_scattering_params.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction copying src/pymatgen/analysis/diffraction/neutron_scattering_length.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction copying src/pymatgen/analysis/magnetism/default_magmoms.yaml -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt -> build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files running build_ext Compiling src/pymatgen/optimization/linear_assignment.pyx because it changed. [1/1] Cythonizing src/pymatgen/optimization/linear_assignment.pyx building 'pymatgen.optimization.linear_assignment' extension creating build/temp.linux-x86_64-cpython-313/src/pymatgen/optimization x86_64-linux-gnu-gcc -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/pymatgen-2025.2.18+dfsg1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I/usr/include/python3.13 -c src/pymatgen/optimization/linear_assignment.c -o build/temp.linux-x86_64-cpython-313/src/pymatgen/optimization/linear_assignment.o x86_64-linux-gnu-gcc -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-z,relro -g -fwrapv -O2 -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/pymatgen-2025.2.18+dfsg1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 build/temp.linux-x86_64-cpython-313/src/pymatgen/optimization/linear_assignment.o -L/usr/lib/x86_64-linux-gnu -o build/lib.linux-x86_64-cpython-313/pymatgen/optimization/linear_assignment.cpython-313-x86_64-linux-gnu.so performance hint: src/pymatgen/util/coord_cython.pyx:34:0: Exception check on 'dot_2d' will always require the GIL to be acquired. Possible solutions: 1. Declare 'dot_2d' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'dot_2d' to allow an error code to be returned. performance hint: src/pymatgen/util/coord_cython.pyx:49:0: Exception check on 'dot_2d_mod' will always require the GIL to be acquired. Possible solutions: 1. Declare 'dot_2d_mod' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'dot_2d_mod' to allow an error code to be returned. warning: src/pymatgen/util/coord_cython.pyx:219:25: Non-trivial type declarators in shared declaration (e.g. mix of pointers and values). Each pointer declaration should be on its own line. warning: src/pymatgen/util/coord_cython.pyx:268:41: Non-trivial type declarators in shared declaration (e.g. mix of pointers and values). Each pointer declaration should be on its own line. Compiling src/pymatgen/util/coord_cython.pyx because it changed. [1/1] Cythonizing src/pymatgen/util/coord_cython.pyx building 'pymatgen.util.coord_cython' extension creating build/temp.linux-x86_64-cpython-313/src/pymatgen/util x86_64-linux-gnu-gcc -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/pymatgen-2025.2.18+dfsg1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I/usr/include/python3.13 -c src/pymatgen/util/coord_cython.c -o build/temp.linux-x86_64-cpython-313/src/pymatgen/util/coord_cython.o x86_64-linux-gnu-gcc -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-z,relro -g -fwrapv -O2 -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/pymatgen-2025.2.18+dfsg1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 build/temp.linux-x86_64-cpython-313/src/pymatgen/util/coord_cython.o -L/usr/lib/x86_64-linux-gnu -o build/lib.linux-x86_64-cpython-313/pymatgen/util/coord_cython.cpython-313-x86_64-linux-gnu.so performance hint: src/pymatgen/optimization/neighbors.pyx:525:0: Exception check on 'get_bounds' will always require the GIL to be acquired. Possible solutions: 1. Declare 'get_bounds' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'get_bounds' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:552:0: Exception check on 'get_frac_coords' will always require the GIL to be acquired. Possible solutions: 1. Declare 'get_frac_coords' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'get_frac_coords' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:564:0: Exception check on 'matmul' will always require the GIL to be acquired. Possible solutions: 1. Declare 'matmul' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'matmul' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:582:0: Exception check on 'matrix_inv' will always require the GIL to be acquired. Possible solutions: 1. Declare 'matrix_inv' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'matrix_inv' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:610:0: Exception check on 'get_max_rep' will always require the GIL to be acquired. Possible solutions: 1. Declare 'get_max_rep' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'get_max_rep' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:626:0: Exception check on 'get_reciprocal_lattice' will always require the GIL to be acquired. Possible solutions: 1. Declare 'get_reciprocal_lattice' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'get_reciprocal_lattice' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:641:0: Exception check on 'recip_component' will always require the GIL to be acquired. Possible solutions: 1. Declare 'recip_component' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'recip_component' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:675:0: Exception check on 'cross' will always require the GIL to be acquired. Possible solutions: 1. Declare 'cross' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'cross' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:702:0: Exception check on 'get_max_and_min' will always require the GIL to be acquired. Possible solutions: 1. Declare 'get_max_and_min' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'get_max_and_min' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:726:0: Exception check on 'compute_cube_index' will always require the GIL to be acquired. Possible solutions: 1. Declare 'compute_cube_index' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'compute_cube_index' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:743:0: Exception check on 'three_to_one' will always require the GIL to be acquired. Possible solutions: 1. Declare 'three_to_one' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'three_to_one' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:778:0: Exception check on 'offset_cube' will always require the GIL to be acquired. Possible solutions: 1. Declare 'offset_cube' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'offset_cube' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:496:27: Exception check after calling 'offset_cube' will always require the GIL to be acquired. Possible solutions: 1. Declare 'offset_cube' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'offset_cube' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:541:19: Exception check after calling 'get_max_and_min' will always require the GIL to be acquired. Possible solutions: 1. Declare 'get_max_and_min' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'get_max_and_min' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:561:14: Exception check after calling 'matrix_inv' will always require the GIL to be acquired. Possible solutions: 1. Declare 'matrix_inv' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'matrix_inv' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:562:10: Exception check after calling 'matmul' will always require the GIL to be acquired. Possible solutions: 1. Declare 'matmul' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'matmul' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:635:23: Exception check after calling 'recip_component' will always require the GIL to be acquired. Possible solutions: 1. Declare 'recip_component' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'recip_component' to allow an error code to be returned. performance hint: src/pymatgen/optimization/neighbors.pyx:655:9: Exception check after calling 'cross' will always require the GIL to be acquired. Possible solutions: 1. Declare 'cross' as 'noexcept' if you control the definition and you're sure you don't want the function to raise exceptions. 2. Use an 'int' return type on 'cross' to allow an error code to be returned. Compiling src/pymatgen/optimization/neighbors.pyx because it changed. [1/1] Cythonizing src/pymatgen/optimization/neighbors.pyx building 'pymatgen.optimization.neighbors' extension x86_64-linux-gnu-gcc -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/pymatgen-2025.2.18+dfsg1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 -fPIC -I/usr/lib/x86_64-linux-gnu/python3-numpy/numpy/_core/include -I/usr/include/python3.13 -c src/pymatgen/optimization/neighbors.c -o build/temp.linux-x86_64-cpython-313/src/pymatgen/optimization/neighbors.o src/pymatgen/optimization/neighbors.c: In function '__pyx_pf_8pymatgen_12optimization_9neighbors_find_points_in_spheres': src/pymatgen/optimization/neighbors.c:20960:97: warning: passing argument 3 of '__pyx_f_8pymatgen_12optimization_9neighbors_get_bounds' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 20960 | __pyx_f_8pymatgen_12optimization_9neighbors_get_bounds(__pyx_v_frac_coords, __pyx_v_max_rep, (&(*((__pyx_t_5numpy_int64_t const *) ( /* dim=0 */ ((char *) (((__pyx_t_5numpy_int64_t const *) __pyx_v_pbc.data) + __pyx_t_36)) )))), __pyx_v_max_bounds, __pyx_v_min_bounds); if (unlikely(PyErr_Occurred())) __PYX_ERR(0, 172, __pyx_L1_error) | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ src/pymatgen/optimization/neighbors.c:3270:98: note: expected '__pyx_t_5numpy_int64_t *' {aka 'long int *'} but argument is of type 'const __pyx_t_5numpy_int64_t *' {aka 'const long int *'} 3270 | static void __pyx_f_8pymatgen_12optimization_9neighbors_get_bounds(__Pyx_memviewslice, double *, __pyx_t_5numpy_int64_t *, __pyx_t_5numpy_int64_t *, __pyx_t_5numpy_int64_t *); /*proto*/ | ^~~~~~~~~~~~~~~~~~~~~~~~ src/pymatgen/optimization/neighbors.c: In function '__pyx_f_8pymatgen_12optimization_9neighbors_recip_component': src/pymatgen/optimization/neighbors.c:25183:54: warning: passing argument 1 of '__pyx_f_8pymatgen_12optimization_9neighbors_cross' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 25183 | __pyx_f_8pymatgen_12optimization_9neighbors_cross((&(*((double const *) ( /* dim=0 */ ((char *) (((double const *) __pyx_v_a2.data) + __pyx_t_1)) )))), (&(*((double const *) ( /* dim=0 */ ((char *) (((double const *) __pyx_v_a3.data) + __pyx_t_2)) )))), __pyx_v_ai_cross_aj); if (unlikely(__Pyx_ErrOccurredWithGIL())) __PYX_ERR(0, 655, __pyx_L1_error) | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ src/pymatgen/optimization/neighbors.c:3279:63: note: expected 'double *' but argument is of type 'const double *' 3279 | static void __pyx_f_8pymatgen_12optimization_9neighbors_cross(double *, double *, double *); /*proto*/ | ^~~~~~~~ src/pymatgen/optimization/neighbors.c:25183:158: warning: passing argument 2 of '__pyx_f_8pymatgen_12optimization_9neighbors_cross' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 25183 | __pyx_f_8pymatgen_12optimization_9neighbors_cross((&(*((double const *) ( /* dim=0 */ ((char *) (((double const *) __pyx_v_a2.data) + __pyx_t_1)) )))), (&(*((double const *) ( /* dim=0 */ ((char *) (((double const *) __pyx_v_a3.data) + __pyx_t_2)) )))), __pyx_v_ai_cross_aj); if (unlikely(__Pyx_ErrOccurredWithGIL())) __PYX_ERR(0, 655, __pyx_L1_error) | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ src/pymatgen/optimization/neighbors.c:3279:73: note: expected 'double *' but argument is of type 'const double *' 3279 | static void __pyx_f_8pymatgen_12optimization_9neighbors_cross(double *, double *, double *); /*proto*/ | ^~~~~~~~ src/pymatgen/optimization/neighbors.c:25193:66: warning: passing argument 1 of '__pyx_f_8pymatgen_12optimization_9neighbors_inner' discards 'const' qualifier from pointer target type [-Wdiscarded-qualifiers] 25193 | __pyx_t_3 = __pyx_f_8pymatgen_12optimization_9neighbors_inner((&(*((double const *) ( /* dim=0 */ ((char *) (((double const *) __pyx_v_a1.data) + __pyx_t_2)) )))), __pyx_v_ai_cross_aj); if (unlikely(__pyx_t_3 == ((double)-1) && __Pyx_ErrOccurredWithGIL())) __PYX_ERR(0, 656, __pyx_L1_error) | ~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ src/pymatgen/optimization/neighbors.c:3278:65: note: expected 'double *' but argument is of type 'const double *' 3278 | static double __pyx_f_8pymatgen_12optimization_9neighbors_inner(double *, double *); /*proto*/ | ^~~~~~~~ x86_64-linux-gnu-gcc -shared -Wl,-O1 -Wl,-Bsymbolic-functions -Wl,-z,relro -g -fwrapv -O2 -Wl,-z,relro -g -O2 -Werror=implicit-function-declaration -ffile-prefix-map=/build/reproducible-path/pymatgen-2025.2.18+dfsg1=. -fstack-protector-strong -fstack-clash-protection -Wformat -Werror=format-security -fcf-protection -Wdate-time -D_FORTIFY_SOURCE=2 build/temp.linux-x86_64-cpython-313/src/pymatgen/optimization/neighbors.o -L/usr/lib/x86_64-linux-gnu -o build/lib.linux-x86_64-cpython-313/pymatgen/optimization/neighbors.cpython-313-x86_64-linux-gnu.so installing to build/bdist.linux-x86_64/wheel running install running install_lib creating build/bdist.linux-x86_64/wheel creating build/bdist.linux-x86_64/wheel/pymatgen creating build/bdist.linux-x86_64/wheel/pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/packmol.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/abinit copying build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit/netcdf.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/abinit copying build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/abinit copying build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/abinit copying build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit/variable.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/abinit copying build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit/pseudos.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/abinit copying build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit/abiobjects.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/abinit copying build/lib.linux-x86_64-cpython-313/pymatgen/io/abinit/abitimer.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/abinit copying build/lib.linux-x86_64-cpython-313/pymatgen/io/cif.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/aims copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims creating build/bdist.linux-x86_64/wheel/pymatgen/io/aims/sets copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets/base.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims/sets copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets/magnetism.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims/sets copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets/core.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims/sets copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims/sets copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/sets/bs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims/sets copying build/lib.linux-x86_64-cpython-313/pymatgen/io/aims/parsers.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/aims copying build/lib.linux-x86_64-cpython-313/pymatgen/io/ase.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/atat.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/res.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/gaussian.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jarvis.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/qchem copying build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/qchem copying build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/qchem copying build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/qchem copying build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem/sets.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/qchem copying build/lib.linux-x86_64-cpython-313/pymatgen/io/qchem/utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/qchem copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lmto.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/optimade.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/common.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/multiwfn.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/pwmat copying build/lib.linux-x86_64-cpython-313/pymatgen/io/pwmat/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/pwmat copying build/lib.linux-x86_64-cpython-313/pymatgen/io/pwmat/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/pwmat copying build/lib.linux-x86_64-cpython-313/pymatgen/io/pwmat/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/pwmat copying build/lib.linux-x86_64-cpython-313/pymatgen/io/phonopy.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/zeopp.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/xtb copying build/lib.linux-x86_64-cpython-313/pymatgen/io/xtb/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/xtb copying build/lib.linux-x86_64-cpython-313/pymatgen/io/xtb/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/xtb copying build/lib.linux-x86_64-cpython-313/pymatgen/io/xtb/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/xtb creating build/bdist.linux-x86_64/wheel/pymatgen/io/lammps copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/CoeffsDataType.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/data.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/generators.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/sets.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps creating build/bdist.linux-x86_64/wheel/pymatgen/io/lammps/templates copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates/thermalization.template -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps/templates copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates/minimization.template -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps/templates copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates/md.template -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps/templates copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lammps/templates/msd.template -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lammps/templates copying build/lib.linux-x86_64-cpython-313/pymatgen/io/core.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/xr.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/cp2k copying build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/cp2k copying build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/cp2k copying build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/cp2k copying build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k/sets.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/cp2k copying build/lib.linux-x86_64-cpython-313/pymatgen/io/cp2k/utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/cp2k copying build/lib.linux-x86_64-cpython-313/pymatgen/io/fiesta.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/icet.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/shengbte.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/wannier90.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/exciting copying build/lib.linux-x86_64-cpython-313/pymatgen/io/exciting/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/exciting copying build/lib.linux-x86_64-cpython-313/pymatgen/io/exciting/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/exciting creating build/bdist.linux-x86_64/wheel/pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/jdftxoutfileslice.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/jelstep.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/_output_utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/joutstructures.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/jdftxinfile_master_format.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/joutstructure.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/jdftxinfile_ref_options.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/jminsettings.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/jdftx/generic_tags.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/jdftx copying build/lib.linux-x86_64-cpython-313/pymatgen/io/xcrysden.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/babel.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/template.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/prismatic.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/vasp_potcar_file_hashes.json -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/PBE64Base.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/optics.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MPSCANRelaxSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MP24RelaxSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/PBE54Base.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/incar_parameters.json -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MPHSERelaxSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/potcar-summary-stats.json.bz2 -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/sets.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MVLGWSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/vasp_potcar_pymatgen_hashes.json -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MVLRelax52Set.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MITRelaxSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MPAbsorptionSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MPRelaxSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/vdW_parameters.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/VASPIncarBase.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/MatPESStaticSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/vasp/help.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/vasp copying build/lib.linux-x86_64-cpython-313/pymatgen/io/nwchem.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/adf.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/cssr.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/xyz.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/io/feff copying build/lib.linux-x86_64-cpython-313/pymatgen/io/feff/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/feff copying build/lib.linux-x86_64-cpython-313/pymatgen/io/feff/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/feff copying build/lib.linux-x86_64-cpython-313/pymatgen/io/feff/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/feff copying build/lib.linux-x86_64-cpython-313/pymatgen/io/feff/MPELNESSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/feff copying build/lib.linux-x86_64-cpython-313/pymatgen/io/feff/sets.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/feff copying build/lib.linux-x86_64-cpython-313/pymatgen/io/feff/MPXANESSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/feff copying build/lib.linux-x86_64-cpython-313/pymatgen/io/feff/MPEXELFSSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/feff copying build/lib.linux-x86_64-cpython-313/pymatgen/io/feff/MPEXAFSSet.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/feff creating build/bdist.linux-x86_64/wheel/pymatgen/io/lobster copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/inputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lobster copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/outputs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lobster copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lobster creating build/bdist.linux-x86_64/wheel/pymatgen/io/lobster/lobster_basis copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lobster/lobster_basis copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lobster/lobster_basis copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lobster/lobster_basis copying build/lib.linux-x86_64-cpython-313/pymatgen/io/lobster/lobsterenv.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io/lobster copying build/lib.linux-x86_64-cpython-313/pymatgen/io/openff.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io copying build/lib.linux-x86_64-cpython-313/pymatgen/io/pwscf.py -> build/bdist.linux-x86_64/wheel/./pymatgen/io creating build/bdist.linux-x86_64/wheel/pymatgen/apps creating build/bdist.linux-x86_64/wheel/pymatgen/apps/battery copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery/plotter.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/battery copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery/conversion_battery.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/battery copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery/insertion_battery.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/battery copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery/analyzer.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/battery copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/battery copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/battery/battery_abc.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/battery creating build/bdist.linux-x86_64/wheel/pymatgen/apps/borg copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/borg/queen.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/borg copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/borg/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/borg copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/borg/hive.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps/borg copying build/lib.linux-x86_64-cpython-313/pymatgen/apps/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/apps creating build/bdist.linux-x86_64/wheel/pymatgen/vis copying build/lib.linux-x86_64-cpython-313/pymatgen/vis/ElementColorSchemes.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/vis copying build/lib.linux-x86_64-cpython-313/pymatgen/vis/structure_vtk.py -> build/bdist.linux-x86_64/wheel/./pymatgen/vis copying build/lib.linux-x86_64-cpython-313/pymatgen/vis/plotters.py -> build/bdist.linux-x86_64/wheel/./pymatgen/vis copying build/lib.linux-x86_64-cpython-313/pymatgen/vis/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/vis copying build/lib.linux-x86_64-cpython-313/pymatgen/vis/structure_chemview.py -> build/bdist.linux-x86_64/wheel/./pymatgen/vis creating build/bdist.linux-x86_64/wheel/pymatgen/electronic_structure copying build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure/dos.py -> build/bdist.linux-x86_64/wheel/./pymatgen/electronic_structure copying build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure/plotter.py -> build/bdist.linux-x86_64/wheel/./pymatgen/electronic_structure copying build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure/boltztrap.py -> build/bdist.linux-x86_64/wheel/./pymatgen/electronic_structure copying build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure/bandstructure.py -> build/bdist.linux-x86_64/wheel/./pymatgen/electronic_structure copying build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure/boltztrap2.py -> build/bdist.linux-x86_64/wheel/./pymatgen/electronic_structure copying build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure/core.py -> build/bdist.linux-x86_64/wheel/./pymatgen/electronic_structure copying build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure/cohp.py -> build/bdist.linux-x86_64/wheel/./pymatgen/electronic_structure copying build/lib.linux-x86_64-cpython-313/pymatgen/electronic_structure/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/electronic_structure creating build/bdist.linux-x86_64/wheel/pymatgen/ext copying build/lib.linux-x86_64-cpython-313/pymatgen/ext/optimade.py -> build/bdist.linux-x86_64/wheel/./pymatgen/ext copying build/lib.linux-x86_64-cpython-313/pymatgen/ext/matproj_legacy.py -> build/bdist.linux-x86_64/wheel/./pymatgen/ext copying build/lib.linux-x86_64-cpython-313/pymatgen/ext/cod.py -> build/bdist.linux-x86_64/wheel/./pymatgen/ext copying build/lib.linux-x86_64-cpython-313/pymatgen/ext/matproj.py -> build/bdist.linux-x86_64/wheel/./pymatgen/ext creating build/bdist.linux-x86_64/wheel/pymatgen/optimization copying build/lib.linux-x86_64-cpython-313/pymatgen/optimization/neighbors.cpython-313-x86_64-linux-gnu.so -> build/bdist.linux-x86_64/wheel/./pymatgen/optimization copying build/lib.linux-x86_64-cpython-313/pymatgen/optimization/linear_assignment.cpython-313-x86_64-linux-gnu.so -> build/bdist.linux-x86_64/wheel/./pymatgen/optimization copying build/lib.linux-x86_64-cpython-313/pymatgen/optimization/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/optimization copying build/lib.linux-x86_64-cpython-313/pymatgen/dao.py -> build/bdist.linux-x86_64/wheel/./pymatgen creating build/bdist.linux-x86_64/wheel/pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/bandstructure.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/kpath.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/analyzer.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/maggroups.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/symm_data.json -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/structure.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/groups.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/symm_data.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/symm_ops.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/symm_data_magnetic.sqlite -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/symm_ops.json -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/settings.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry copying build/lib.linux-x86_64-cpython-313/pymatgen/symmetry/site_symmetries.py -> build/bdist.linux-x86_64/wheel/./pymatgen/symmetry creating build/bdist.linux-x86_64/wheel/pymatgen/command_line copying build/lib.linux-x86_64-cpython-313/pymatgen/command_line/enumlib_caller.py -> build/bdist.linux-x86_64/wheel/./pymatgen/command_line copying build/lib.linux-x86_64-cpython-313/pymatgen/command_line/bader_caller.py -> build/bdist.linux-x86_64/wheel/./pymatgen/command_line copying build/lib.linux-x86_64-cpython-313/pymatgen/command_line/mcsqs_caller.py -> build/bdist.linux-x86_64/wheel/./pymatgen/command_line copying build/lib.linux-x86_64-cpython-313/pymatgen/command_line/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/command_line copying build/lib.linux-x86_64-cpython-313/pymatgen/command_line/critic2_caller.py -> build/bdist.linux-x86_64/wheel/./pymatgen/command_line copying build/lib.linux-x86_64-cpython-313/pymatgen/command_line/gulp_caller.py -> build/bdist.linux-x86_64/wheel/./pymatgen/command_line copying build/lib.linux-x86_64-cpython-313/pymatgen/command_line/vampire_caller.py -> build/bdist.linux-x86_64/wheel/./pymatgen/command_line copying build/lib.linux-x86_64-cpython-313/pymatgen/command_line/chargemol_caller.py -> build/bdist.linux-x86_64/wheel/./pymatgen/command_line creating build/bdist.linux-x86_64/wheel/pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/surface.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/libxc_docs.json -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/molecular_orbitals.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/reconstructions_archive.json -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/bonds.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/units.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/xcfunc.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/func_groups.json -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/spectrum.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/composition.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/interface.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/periodic_table.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/lattice.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/libxcfunc.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/periodic_table.json -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/structure.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/quad_data.json -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/ion.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/bond_lengths.json -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/tensors.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/trajectory.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/sites.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core copying build/lib.linux-x86_64-cpython-313/pymatgen/core/operations.py -> build/bdist.linux-x86_64/wheel/./pymatgen/core creating build/bdist.linux-x86_64/wheel/pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/exp_compounds.json.gz -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/MP2020Compatibility.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/computed_entries.py -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/mixing_scheme.py -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/calc_compounds.json.gz -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/exp_entries.py -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/MITCompatibility.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/correction_calculator.py -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/compatibility.py -> build/bdist.linux-x86_64/wheel/./pymatgen/entries copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/MPCompatibility.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/entries creating build/bdist.linux-x86_64/wheel/pymatgen/entries/data copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/data/nist_gas_gf.json -> build/bdist.linux-x86_64/wheel/./pymatgen/entries/data copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/data/g_els.json -> build/bdist.linux-x86_64/wheel/./pymatgen/entries/data copying build/lib.linux-x86_64-cpython-313/pymatgen/entries/entry_tools.py -> build/bdist.linux-x86_64/wheel/./pymatgen/entries creating build/bdist.linux-x86_64/wheel/pymatgen/phonon copying build/lib.linux-x86_64-cpython-313/pymatgen/phonon/dos.py -> build/bdist.linux-x86_64/wheel/./pymatgen/phonon copying build/lib.linux-x86_64-cpython-313/pymatgen/phonon/plotter.py -> build/bdist.linux-x86_64/wheel/./pymatgen/phonon copying build/lib.linux-x86_64-cpython-313/pymatgen/phonon/bandstructure.py -> build/bdist.linux-x86_64/wheel/./pymatgen/phonon copying build/lib.linux-x86_64-cpython-313/pymatgen/phonon/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/phonon copying build/lib.linux-x86_64-cpython-313/pymatgen/phonon/ir_spectra.py -> build/bdist.linux-x86_64/wheel/./pymatgen/phonon copying build/lib.linux-x86_64-cpython-313/pymatgen/phonon/gruneisen.py -> build/bdist.linux-x86_64/wheel/./pymatgen/phonon copying build/lib.linux-x86_64-cpython-313/pymatgen/phonon/thermal_displacements.py -> build/bdist.linux-x86_64/wheel/./pymatgen/phonon copying build/lib.linux-x86_64-cpython-313/pymatgen/py.typed -> build/bdist.linux-x86_64/wheel/./pymatgen creating build/bdist.linux-x86_64/wheel/pymatgen/transformations copying build/lib.linux-x86_64-cpython-313/pymatgen/transformations/site_transformations.py -> build/bdist.linux-x86_64/wheel/./pymatgen/transformations copying build/lib.linux-x86_64-cpython-313/pymatgen/transformations/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/transformations copying build/lib.linux-x86_64-cpython-313/pymatgen/transformations/standard_transformations.py -> build/bdist.linux-x86_64/wheel/./pymatgen/transformations copying build/lib.linux-x86_64-cpython-313/pymatgen/transformations/transformation_abc.py -> build/bdist.linux-x86_64/wheel/./pymatgen/transformations copying build/lib.linux-x86_64-cpython-313/pymatgen/transformations/advanced_transformations.py -> build/bdist.linux-x86_64/wheel/./pymatgen/transformations creating build/bdist.linux-x86_64/wheel/pymatgen/util creating build/bdist.linux-x86_64/wheel/pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/SrTiO3.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/TlBiSe2.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Pb2TiZrO6.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Li3V2(PO4)3.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/CsCl.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Si_SiO2_Interface.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/BaNiO3.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/LiFePO4.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Li2O.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/TiO2.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/VO2.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/La2CoO4F.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Si.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Graphite.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Sn.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/K2O2.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Li2O2.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/NaFePO4.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/SiO2.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/Li10GeP2S12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/structures/He_BCC.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util/structures copying build/lib.linux-x86_64-cpython-313/pymatgen/util/plotly_pd_layouts.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/plotly_interface_rxn_layouts.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/provenance.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/num.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/graph_hashing.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/testing.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/string.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/misc.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/due.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/joblib.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/plotly_chempot_layouts.json -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/typing.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/coord.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/plotting.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/io_utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/numba.py -> build/bdist.linux-x86_64/wheel/./pymatgen/util copying build/lib.linux-x86_64-cpython-313/pymatgen/util/coord_cython.cpython-313-x86_64-linux-gnu.so -> build/bdist.linux-x86_64/wheel/./pymatgen/util creating build/bdist.linux-x86_64/wheel/pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/atomic_subshell_photoionization_cross_sections.csv -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/quasirrho.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/excitation.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/piezo.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/costdb_elements.csv -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/op_params.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/bonds_jmol_ob.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/eos.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/thermochemistry.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/interfaces copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces/coherent_interfaces.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/interfaces copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/interfaces copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces/substrate_analyzer.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/interfaces copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interfaces/zsl.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/interfaces copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/hhi.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/molecule_structure_comparator.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/transition_state.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/wulff.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/bond_dissociation.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/adsorption.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chempot_diagram.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/topological copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/topological/spillage.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/topological copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/topological/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/topological copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/cost.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/energy_models.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/ewald.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/piezo_sensitivity.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/xas copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/xas/spectrum.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/xas copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/xas/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/xas creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/structure_prediction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/substitutor.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/structure_prediction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/volume_predictor.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/structure_prediction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/structure_prediction creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/structure_prediction/data copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/data/pair_correlation.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/structure_prediction/data copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/data/lambda.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/structure_prediction/data copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/DLS_bond_params.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/structure_prediction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/substitution_probability.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/structure_prediction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_prediction/dopant_predictor.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/structure_prediction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/icsd_bv.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/cn_opt_params.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_analyzer.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/pourbaix_diagram.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/surface_analysis.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/ferroelectricity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/ferroelectricity/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/ferroelectricity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/ferroelectricity/polarization.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/ferroelectricity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/structure_matcher.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/solar copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/solar/am1.5G.dat -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/solar copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/solar/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/solar copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/solar/slme.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/solar creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/diffraction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction/tem.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/diffraction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction/atomic_scattering_params.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/diffraction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction/neutron.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/diffraction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction/core.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/diffraction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/diffraction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction/neutron_scattering_length.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/diffraction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/diffraction/xrd.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/diffraction copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/bond_valence.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/gb copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/gb/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/gb copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/gb/grain.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/gb copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/reaction_calculator.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/hhi_data.csv -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/phase_diagram.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/xps.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/ionic_radii.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/prototypes.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/local_env.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/disorder.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/molecule_matcher.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/fragmenter.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/quasiharmonic.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/graphs.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/bvparam_1991.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/dimensionality.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/vesta_cutoffs.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/magnetism copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism/analyzer.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/magnetism copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/magnetism copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism/heisenberg.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/magnetism copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism/default_magmoms.yaml -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/magnetism copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/magnetism/jahnteller.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/magnetism creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/elasticity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity/strain.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/elasticity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/elasticity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity/elastic.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/elasticity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/elasticity/stress.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/elasticity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/functional_groups.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/aflow_prototypes.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/chemenv creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/scripts_utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/math_utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/chemenv_config.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/func_utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/chemenv_errors.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/graph_utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/utils/defs_utils.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/utils creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/chemenv/connectivity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity/environment_nodes.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/connectivity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity/structure_connectivity.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/connectivity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/connectivity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity/connected_components.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/connectivity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/connectivity/connectivity_finder.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/connectivity copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/chemenv/coordination_environments copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments creating build/bdist.linux-x86_64/wheel/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/voronoi.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis/chemenv/coordination_environments copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/nmr.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis copying build/lib.linux-x86_64-cpython-313/pymatgen/analysis/interface_reactions.py -> build/bdist.linux-x86_64/wheel/./pymatgen/analysis creating build/bdist.linux-x86_64/wheel/pymatgen/alchemy copying build/lib.linux-x86_64-cpython-313/pymatgen/alchemy/materials.py -> build/bdist.linux-x86_64/wheel/./pymatgen/alchemy copying build/lib.linux-x86_64-cpython-313/pymatgen/alchemy/filters.py -> build/bdist.linux-x86_64/wheel/./pymatgen/alchemy copying build/lib.linux-x86_64-cpython-313/pymatgen/alchemy/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/alchemy copying build/lib.linux-x86_64-cpython-313/pymatgen/alchemy/transmuters.py -> build/bdist.linux-x86_64/wheel/./pymatgen/alchemy creating build/bdist.linux-x86_64/wheel/pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/pmg.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/pmg_analyze.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/pmg_potcar.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/pmg_config.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/get_environment.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/__init__.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/feff_plot_cross_section.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/feff_plot_dos.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/pmg_plot.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli copying build/lib.linux-x86_64-cpython-313/pymatgen/cli/pmg_structure.py -> build/bdist.linux-x86_64/wheel/./pymatgen/cli running install_egg_info running egg_info creating src/pymatgen.egg-info writing src/pymatgen.egg-info/PKG-INFO /usr/lib/python3/dist-packages/setuptools/_core_metadata.py:163: SetuptoolsDeprecationWarning: Invalid config. !! ******************************************************************************** newlines are not allowed in `summary` and will break in the future ******************************************************************************** !! write_field('Summary', single_line(summary)) writing dependency_links to src/pymatgen.egg-info/dependency_links.txt writing entry points to src/pymatgen.egg-info/entry_points.txt writing requirements to src/pymatgen.egg-info/requires.txt writing top-level names to src/pymatgen.egg-info/top_level.txt writing manifest file 'src/pymatgen.egg-info/SOURCES.txt' reading manifest file 'src/pymatgen.egg-info/SOURCES.txt' adding license file 'LICENSE' writing manifest file 'src/pymatgen.egg-info/SOURCES.txt' Copying src/pymatgen.egg-info to build/bdist.linux-x86_64/wheel/./pymatgen-2025.2.18.egg-info running install_scripts creating build/bdist.linux-x86_64/wheel/pymatgen-2025.2.18.dist-info/WHEEL creating '/build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/.tmp-p_h13voo/pymatgen-2025.2.18-cp313-cp313-linux_x86_64.whl' and adding 'build/bdist.linux-x86_64/wheel' to it adding 'pymatgen/dao.py' adding 'pymatgen/py.typed' adding 'pymatgen/alchemy/__init__.py' adding 'pymatgen/alchemy/filters.py' adding 'pymatgen/alchemy/materials.py' adding 'pymatgen/alchemy/transmuters.py' adding 'pymatgen/analysis/adsorption.py' adding 'pymatgen/analysis/aflow_prototypes.json' adding 'pymatgen/analysis/atomic_subshell_photoionization_cross_sections.csv' adding 'pymatgen/analysis/bond_dissociation.py' adding 'pymatgen/analysis/bond_valence.py' adding 'pymatgen/analysis/bonds_jmol_ob.yaml' adding 'pymatgen/analysis/bvparam_1991.yaml' adding 'pymatgen/analysis/chempot_diagram.py' adding 'pymatgen/analysis/cn_opt_params.yaml' adding 'pymatgen/analysis/cost.py' adding 'pymatgen/analysis/costdb_elements.csv' adding 'pymatgen/analysis/dimensionality.py' adding 'pymatgen/analysis/disorder.py' adding 'pymatgen/analysis/energy_models.py' adding 'pymatgen/analysis/eos.py' adding 'pymatgen/analysis/ewald.py' adding 'pymatgen/analysis/excitation.py' adding 'pymatgen/analysis/fragmenter.py' adding 'pymatgen/analysis/functional_groups.py' adding 'pymatgen/analysis/graphs.py' adding 'pymatgen/analysis/hhi.py' adding 'pymatgen/analysis/hhi_data.csv' adding 'pymatgen/analysis/icsd_bv.yaml' adding 'pymatgen/analysis/interface_reactions.py' adding 'pymatgen/analysis/ionic_radii.json' adding 'pymatgen/analysis/local_env.py' adding 'pymatgen/analysis/molecule_matcher.py' adding 'pymatgen/analysis/molecule_structure_comparator.py' adding 'pymatgen/analysis/nmr.py' adding 'pymatgen/analysis/op_params.yaml' adding 'pymatgen/analysis/phase_diagram.py' adding 'pymatgen/analysis/piezo.py' adding 'pymatgen/analysis/piezo_sensitivity.py' adding 'pymatgen/analysis/pourbaix_diagram.py' adding 'pymatgen/analysis/prototypes.py' adding 'pymatgen/analysis/quasiharmonic.py' adding 'pymatgen/analysis/quasirrho.py' adding 'pymatgen/analysis/reaction_calculator.py' adding 'pymatgen/analysis/structure_analyzer.py' adding 'pymatgen/analysis/structure_matcher.py' adding 'pymatgen/analysis/surface_analysis.py' adding 'pymatgen/analysis/thermochemistry.py' adding 'pymatgen/analysis/transition_state.py' adding 'pymatgen/analysis/vesta_cutoffs.yaml' adding 'pymatgen/analysis/wulff.py' adding 'pymatgen/analysis/xps.py' adding 'pymatgen/analysis/chemenv/__init__.py' adding 'pymatgen/analysis/chemenv/connectivity/__init__.py' adding 'pymatgen/analysis/chemenv/connectivity/connected_components.py' adding 'pymatgen/analysis/chemenv/connectivity/connectivity_finder.py' adding 'pymatgen/analysis/chemenv/connectivity/environment_nodes.py' adding 'pymatgen/analysis/chemenv/connectivity/structure_connectivity.py' adding 'pymatgen/analysis/chemenv/coordination_environments/__init__.py' adding 'pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py' adding 'pymatgen/analysis/chemenv/coordination_environments/structure_environments.py' adding 'pymatgen/analysis/chemenv/coordination_environments/voronoi.py' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/__init__.py' adding 'pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt' adding 'pymatgen/analysis/chemenv/utils/__init__.py' adding 'pymatgen/analysis/chemenv/utils/chemenv_config.py' adding 'pymatgen/analysis/chemenv/utils/chemenv_errors.py' adding 'pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py' adding 'pymatgen/analysis/chemenv/utils/defs_utils.py' adding 'pymatgen/analysis/chemenv/utils/func_utils.py' adding 'pymatgen/analysis/chemenv/utils/graph_utils.py' adding 'pymatgen/analysis/chemenv/utils/math_utils.py' adding 'pymatgen/analysis/chemenv/utils/scripts_utils.py' adding 'pymatgen/analysis/diffraction/__init__.py' adding 'pymatgen/analysis/diffraction/atomic_scattering_params.json' adding 'pymatgen/analysis/diffraction/core.py' adding 'pymatgen/analysis/diffraction/neutron.py' adding 'pymatgen/analysis/diffraction/neutron_scattering_length.json' adding 'pymatgen/analysis/diffraction/tem.py' adding 'pymatgen/analysis/diffraction/xrd.py' adding 'pymatgen/analysis/elasticity/__init__.py' adding 'pymatgen/analysis/elasticity/elastic.py' adding 'pymatgen/analysis/elasticity/strain.py' adding 'pymatgen/analysis/elasticity/stress.py' adding 'pymatgen/analysis/ferroelectricity/__init__.py' adding 'pymatgen/analysis/ferroelectricity/polarization.py' adding 'pymatgen/analysis/gb/__init__.py' adding 'pymatgen/analysis/gb/grain.py' adding 'pymatgen/analysis/interfaces/__init__.py' adding 'pymatgen/analysis/interfaces/coherent_interfaces.py' adding 'pymatgen/analysis/interfaces/substrate_analyzer.py' adding 'pymatgen/analysis/interfaces/zsl.py' adding 'pymatgen/analysis/magnetism/__init__.py' adding 'pymatgen/analysis/magnetism/analyzer.py' adding 'pymatgen/analysis/magnetism/default_magmoms.yaml' adding 'pymatgen/analysis/magnetism/heisenberg.py' adding 'pymatgen/analysis/magnetism/jahnteller.py' adding 'pymatgen/analysis/solar/__init__.py' adding 'pymatgen/analysis/solar/am1.5G.dat' adding 'pymatgen/analysis/solar/slme.py' adding 'pymatgen/analysis/structure_prediction/DLS_bond_params.yaml' adding 'pymatgen/analysis/structure_prediction/__init__.py' adding 'pymatgen/analysis/structure_prediction/dopant_predictor.py' adding 'pymatgen/analysis/structure_prediction/substitution_probability.py' adding 'pymatgen/analysis/structure_prediction/substitutor.py' adding 'pymatgen/analysis/structure_prediction/volume_predictor.py' adding 'pymatgen/analysis/structure_prediction/data/lambda.json' adding 'pymatgen/analysis/structure_prediction/data/pair_correlation.json' adding 'pymatgen/analysis/topological/__init__.py' adding 'pymatgen/analysis/topological/spillage.py' adding 'pymatgen/analysis/xas/__init__.py' adding 'pymatgen/analysis/xas/spectrum.py' adding 'pymatgen/apps/__init__.py' adding 'pymatgen/apps/battery/__init__.py' adding 'pymatgen/apps/battery/analyzer.py' adding 'pymatgen/apps/battery/battery_abc.py' adding 'pymatgen/apps/battery/conversion_battery.py' adding 'pymatgen/apps/battery/insertion_battery.py' adding 'pymatgen/apps/battery/plotter.py' adding 'pymatgen/apps/borg/__init__.py' adding 'pymatgen/apps/borg/hive.py' adding 'pymatgen/apps/borg/queen.py' adding 'pymatgen/cli/__init__.py' adding 'pymatgen/cli/feff_plot_cross_section.py' adding 'pymatgen/cli/feff_plot_dos.py' adding 'pymatgen/cli/get_environment.py' adding 'pymatgen/cli/pmg.py' adding 'pymatgen/cli/pmg_analyze.py' adding 'pymatgen/cli/pmg_config.py' adding 'pymatgen/cli/pmg_plot.py' adding 'pymatgen/cli/pmg_potcar.py' adding 'pymatgen/cli/pmg_structure.py' adding 'pymatgen/command_line/__init__.py' adding 'pymatgen/command_line/bader_caller.py' adding 'pymatgen/command_line/chargemol_caller.py' adding 'pymatgen/command_line/critic2_caller.py' adding 'pymatgen/command_line/enumlib_caller.py' adding 'pymatgen/command_line/gulp_caller.py' adding 'pymatgen/command_line/mcsqs_caller.py' adding 'pymatgen/command_line/vampire_caller.py' adding 'pymatgen/core/__init__.py' adding 'pymatgen/core/bond_lengths.json' adding 'pymatgen/core/bonds.py' adding 'pymatgen/core/composition.py' adding 'pymatgen/core/func_groups.json' adding 'pymatgen/core/interface.py' adding 'pymatgen/core/ion.py' adding 'pymatgen/core/lattice.py' adding 'pymatgen/core/libxc_docs.json' adding 'pymatgen/core/libxcfunc.py' adding 'pymatgen/core/molecular_orbitals.py' adding 'pymatgen/core/operations.py' adding 'pymatgen/core/periodic_table.json' adding 'pymatgen/core/periodic_table.py' adding 'pymatgen/core/quad_data.json' adding 'pymatgen/core/reconstructions_archive.json' adding 'pymatgen/core/sites.py' adding 'pymatgen/core/spectrum.py' adding 'pymatgen/core/structure.py' adding 'pymatgen/core/surface.py' adding 'pymatgen/core/tensors.py' adding 'pymatgen/core/trajectory.py' adding 'pymatgen/core/units.py' adding 'pymatgen/core/xcfunc.py' adding 'pymatgen/electronic_structure/__init__.py' adding 'pymatgen/electronic_structure/bandstructure.py' adding 'pymatgen/electronic_structure/boltztrap.py' adding 'pymatgen/electronic_structure/boltztrap2.py' adding 'pymatgen/electronic_structure/cohp.py' adding 'pymatgen/electronic_structure/core.py' adding 'pymatgen/electronic_structure/dos.py' adding 'pymatgen/electronic_structure/plotter.py' adding 'pymatgen/entries/MITCompatibility.yaml' adding 'pymatgen/entries/MP2020Compatibility.yaml' adding 'pymatgen/entries/MPCompatibility.yaml' adding 'pymatgen/entries/__init__.py' adding 'pymatgen/entries/calc_compounds.json.gz' adding 'pymatgen/entries/compatibility.py' adding 'pymatgen/entries/computed_entries.py' adding 'pymatgen/entries/correction_calculator.py' adding 'pymatgen/entries/entry_tools.py' adding 'pymatgen/entries/exp_compounds.json.gz' adding 'pymatgen/entries/exp_entries.py' adding 'pymatgen/entries/mixing_scheme.py' adding 'pymatgen/entries/data/g_els.json' adding 'pymatgen/entries/data/nist_gas_gf.json' adding 'pymatgen/ext/cod.py' adding 'pymatgen/ext/matproj.py' adding 'pymatgen/ext/matproj_legacy.py' adding 'pymatgen/ext/optimade.py' adding 'pymatgen/io/adf.py' adding 'pymatgen/io/ase.py' adding 'pymatgen/io/atat.py' adding 'pymatgen/io/babel.py' adding 'pymatgen/io/cif.py' adding 'pymatgen/io/common.py' adding 'pymatgen/io/core.py' adding 'pymatgen/io/cssr.py' adding 'pymatgen/io/fiesta.py' adding 'pymatgen/io/gaussian.py' adding 'pymatgen/io/icet.py' adding 'pymatgen/io/jarvis.py' adding 'pymatgen/io/lmto.py' adding 'pymatgen/io/multiwfn.py' adding 'pymatgen/io/nwchem.py' adding 'pymatgen/io/openff.py' adding 'pymatgen/io/optimade.py' adding 'pymatgen/io/packmol.py' adding 'pymatgen/io/phonopy.py' adding 'pymatgen/io/prismatic.py' adding 'pymatgen/io/pwscf.py' adding 'pymatgen/io/res.py' adding 'pymatgen/io/shengbte.py' adding 'pymatgen/io/template.py' adding 'pymatgen/io/wannier90.py' adding 'pymatgen/io/xcrysden.py' adding 'pymatgen/io/xr.py' adding 'pymatgen/io/xyz.py' adding 'pymatgen/io/zeopp.py' adding 'pymatgen/io/abinit/__init__.py' adding 'pymatgen/io/abinit/abiobjects.py' adding 'pymatgen/io/abinit/abitimer.py' adding 'pymatgen/io/abinit/inputs.py' adding 'pymatgen/io/abinit/netcdf.py' adding 'pymatgen/io/abinit/pseudos.py' adding 'pymatgen/io/abinit/variable.py' adding 'pymatgen/io/aims/__init__.py' adding 'pymatgen/io/aims/inputs.py' adding 'pymatgen/io/aims/outputs.py' adding 'pymatgen/io/aims/parsers.py' adding 'pymatgen/io/aims/sets/__init__.py' adding 'pymatgen/io/aims/sets/base.py' adding 'pymatgen/io/aims/sets/bs.py' adding 'pymatgen/io/aims/sets/core.py' adding 'pymatgen/io/aims/sets/magnetism.py' adding 'pymatgen/io/cp2k/__init__.py' adding 'pymatgen/io/cp2k/inputs.py' adding 'pymatgen/io/cp2k/outputs.py' adding 'pymatgen/io/cp2k/sets.py' adding 'pymatgen/io/cp2k/utils.py' adding 'pymatgen/io/exciting/__init__.py' adding 'pymatgen/io/exciting/inputs.py' adding 'pymatgen/io/feff/MPELNESSet.yaml' adding 'pymatgen/io/feff/MPEXAFSSet.yaml' adding 'pymatgen/io/feff/MPEXELFSSet.yaml' adding 'pymatgen/io/feff/MPXANESSet.yaml' adding 'pymatgen/io/feff/__init__.py' adding 'pymatgen/io/feff/inputs.py' adding 'pymatgen/io/feff/outputs.py' adding 'pymatgen/io/feff/sets.py' adding 'pymatgen/io/jdftx/__init__.py' adding 'pymatgen/io/jdftx/_output_utils.py' adding 'pymatgen/io/jdftx/generic_tags.py' adding 'pymatgen/io/jdftx/inputs.py' adding 'pymatgen/io/jdftx/jdftxinfile_master_format.py' adding 'pymatgen/io/jdftx/jdftxinfile_ref_options.py' adding 'pymatgen/io/jdftx/jdftxoutfileslice.py' adding 'pymatgen/io/jdftx/jelstep.py' adding 'pymatgen/io/jdftx/jminsettings.py' adding 'pymatgen/io/jdftx/joutstructure.py' adding 'pymatgen/io/jdftx/joutstructures.py' adding 'pymatgen/io/jdftx/outputs.py' adding 'pymatgen/io/lammps/CoeffsDataType.yaml' adding 'pymatgen/io/lammps/__init__.py' adding 'pymatgen/io/lammps/data.py' adding 'pymatgen/io/lammps/generators.py' adding 'pymatgen/io/lammps/inputs.py' adding 'pymatgen/io/lammps/outputs.py' adding 'pymatgen/io/lammps/sets.py' adding 'pymatgen/io/lammps/utils.py' adding 'pymatgen/io/lammps/templates/md.template' adding 'pymatgen/io/lammps/templates/minimization.template' adding 'pymatgen/io/lammps/templates/msd.template' adding 'pymatgen/io/lammps/templates/thermalization.template' adding 'pymatgen/io/lobster/__init__.py' adding 'pymatgen/io/lobster/inputs.py' adding 'pymatgen/io/lobster/lobsterenv.py' adding 'pymatgen/io/lobster/outputs.py' adding 'pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml' adding 'pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml' adding 'pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml' adding 'pymatgen/io/pwmat/__init__.py' adding 'pymatgen/io/pwmat/inputs.py' adding 'pymatgen/io/pwmat/outputs.py' adding 'pymatgen/io/qchem/__init__.py' adding 'pymatgen/io/qchem/inputs.py' adding 'pymatgen/io/qchem/outputs.py' adding 'pymatgen/io/qchem/sets.py' adding 'pymatgen/io/qchem/utils.py' adding 'pymatgen/io/vasp/MITRelaxSet.yaml' adding 'pymatgen/io/vasp/MP24RelaxSet.yaml' adding 'pymatgen/io/vasp/MPAbsorptionSet.yaml' adding 'pymatgen/io/vasp/MPHSERelaxSet.yaml' adding 'pymatgen/io/vasp/MPRelaxSet.yaml' adding 'pymatgen/io/vasp/MPSCANRelaxSet.yaml' adding 'pymatgen/io/vasp/MVLGWSet.yaml' adding 'pymatgen/io/vasp/MVLRelax52Set.yaml' adding 'pymatgen/io/vasp/MatPESStaticSet.yaml' adding 'pymatgen/io/vasp/PBE54Base.yaml' adding 'pymatgen/io/vasp/PBE64Base.yaml' adding 'pymatgen/io/vasp/VASPIncarBase.yaml' adding 'pymatgen/io/vasp/__init__.py' adding 'pymatgen/io/vasp/help.py' adding 'pymatgen/io/vasp/incar_parameters.json' adding 'pymatgen/io/vasp/inputs.py' adding 'pymatgen/io/vasp/optics.py' adding 'pymatgen/io/vasp/outputs.py' adding 'pymatgen/io/vasp/potcar-summary-stats.json.bz2' adding 'pymatgen/io/vasp/sets.py' adding 'pymatgen/io/vasp/vasp_potcar_file_hashes.json' adding 'pymatgen/io/vasp/vasp_potcar_pymatgen_hashes.json' adding 'pymatgen/io/vasp/vdW_parameters.yaml' adding 'pymatgen/io/xtb/__init__.py' adding 'pymatgen/io/xtb/inputs.py' adding 'pymatgen/io/xtb/outputs.py' adding 'pymatgen/optimization/__init__.py' adding 'pymatgen/optimization/linear_assignment.cpython-313-x86_64-linux-gnu.so' adding 'pymatgen/optimization/neighbors.cpython-313-x86_64-linux-gnu.so' adding 'pymatgen/phonon/__init__.py' adding 'pymatgen/phonon/bandstructure.py' adding 'pymatgen/phonon/dos.py' adding 'pymatgen/phonon/gruneisen.py' adding 'pymatgen/phonon/ir_spectra.py' adding 'pymatgen/phonon/plotter.py' adding 'pymatgen/phonon/thermal_displacements.py' adding 'pymatgen/symmetry/__init__.py' adding 'pymatgen/symmetry/analyzer.py' adding 'pymatgen/symmetry/bandstructure.py' adding 'pymatgen/symmetry/groups.py' adding 'pymatgen/symmetry/kpath.py' adding 'pymatgen/symmetry/maggroups.py' adding 'pymatgen/symmetry/settings.py' adding 'pymatgen/symmetry/site_symmetries.py' adding 'pymatgen/symmetry/structure.py' adding 'pymatgen/symmetry/symm_data.json' adding 'pymatgen/symmetry/symm_data.yaml' adding 'pymatgen/symmetry/symm_data_magnetic.sqlite' adding 'pymatgen/symmetry/symm_ops.json' adding 'pymatgen/symmetry/symm_ops.yaml' adding 'pymatgen/transformations/__init__.py' adding 'pymatgen/transformations/advanced_transformations.py' adding 'pymatgen/transformations/site_transformations.py' adding 'pymatgen/transformations/standard_transformations.py' adding 'pymatgen/transformations/transformation_abc.py' adding 'pymatgen/util/__init__.py' adding 'pymatgen/util/coord.py' adding 'pymatgen/util/coord_cython.cpython-313-x86_64-linux-gnu.so' adding 'pymatgen/util/due.py' adding 'pymatgen/util/graph_hashing.py' adding 'pymatgen/util/io_utils.py' adding 'pymatgen/util/joblib.py' adding 'pymatgen/util/misc.py' adding 'pymatgen/util/num.py' adding 'pymatgen/util/numba.py' adding 'pymatgen/util/plotly_chempot_layouts.json' adding 'pymatgen/util/plotly_interface_rxn_layouts.json' adding 'pymatgen/util/plotly_pd_layouts.json' adding 'pymatgen/util/plotting.py' adding 'pymatgen/util/provenance.py' adding 'pymatgen/util/string.py' adding 'pymatgen/util/testing.py' adding 'pymatgen/util/typing.py' adding 'pymatgen/util/structures/BaNiO3.json' adding 'pymatgen/util/structures/CsCl.json' adding 'pymatgen/util/structures/Graphite.json' adding 'pymatgen/util/structures/He_BCC.json' adding 'pymatgen/util/structures/K2O2.json' adding 'pymatgen/util/structures/La2CoO4F.json' adding 'pymatgen/util/structures/Li10GeP2S12.json' adding 'pymatgen/util/structures/Li2O.json' adding 'pymatgen/util/structures/Li2O2.json' adding 'pymatgen/util/structures/Li3V2(PO4)3.json' adding 'pymatgen/util/structures/LiFePO4.json' adding 'pymatgen/util/structures/NaFePO4.json' adding 'pymatgen/util/structures/Pb2TiZrO6.json' adding 'pymatgen/util/structures/Si.json' adding 'pymatgen/util/structures/SiO2.json' adding 'pymatgen/util/structures/Si_SiO2_Interface.json' adding 'pymatgen/util/structures/Sn.json' adding 'pymatgen/util/structures/SrTiO3.json' adding 'pymatgen/util/structures/TiO2.json' adding 'pymatgen/util/structures/TlBiSe2.json' adding 'pymatgen/util/structures/VO2.json' adding 'pymatgen/vis/ElementColorSchemes.yaml' adding 'pymatgen/vis/__init__.py' adding 'pymatgen/vis/plotters.py' adding 'pymatgen/vis/structure_chemview.py' adding 'pymatgen/vis/structure_vtk.py' adding 'pymatgen-2025.2.18.dist-info/licenses/LICENSE' adding 'pymatgen-2025.2.18.dist-info/METADATA' adding 'pymatgen-2025.2.18.dist-info/WHEEL' adding 'pymatgen-2025.2.18.dist-info/entry_points.txt' adding 'pymatgen-2025.2.18.dist-info/top_level.txt' adding 'pymatgen-2025.2.18.dist-info/RECORD' removing build/bdist.linux-x86_64/wheel Successfully built pymatgen-2025.2.18-cp313-cp313-linux_x86_64.whl I: pybuild plugin_pyproject:144: Unpacking wheel built for python3.13 with "installer" module debian/rules execute_after_dh_auto_build-indep make[1]: Entering directory '/build/reproducible-path/pymatgen-2025.2.18+dfsg1' PYTHONPATH=/build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build \ sphinx-build docs/apidoc build/html Running Sphinx v8.2.3 loading translations [en]... done making output directory... done WARNING: html_static_path entry 'assets' does not exist WARNING: favicon file 'favicon.ico' does not exist Converting `source_suffix = '.rst'` to `source_suffix = {'.rst': 'restructuredtext'}`. building [mo]: targets for 0 po files that are out of date 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[ 2%] index The 道 of Pymatgen 1. Great code enables great materials science. 2. Comprehensive tests ensure robustness. 3. Clear documentation leads to more usage. 4. More usage improves code quality (and increases citations). 5. Even complex scientific ideas can be broken down into simple interfaces. 6. Deep (Hulk-level) understanding is often necessary to develop the right interface design. 7. Slow and accurate is better than fast and wrong. 8. But efficiency matters for core classes. 9. Code entropy always increases in a closed system. 10. Constant refactoring is the hallmark of an open platform. --- First Coder reading sources... [ 4%] modules reading sources... [ 6%] pymatgen reading sources... [ 8%] pymatgen.alchemy reading sources... 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[ 60%] pymatgen.io /usr/lib/python3.13/importlib/__init__.py:88: UserWarning: To use the pymatgen.io.openff module install openff-toolkit and openff-unitswith `conda install -c conda-forge openff-toolkit openff-units`. return _bootstrap._gcd_import(name[level:], package, level) reading sources... [ 62%] pymatgen.io.abinit reading sources... [ 64%] pymatgen.io.aims reading sources... [ 66%] pymatgen.io.aims.sets reading sources... [ 68%] pymatgen.io.cp2k reading sources... [ 70%] pymatgen.io.exciting reading sources... [ 72%] pymatgen.io.feff reading sources... [ 74%] pymatgen.io.jdftx reading sources... [ 76%] pymatgen.io.lammps reading sources... [ 78%] pymatgen.io.lobster reading sources... [ 80%] pymatgen.io.pwmat reading sources... [ 82%] pymatgen.io.qchem reading sources... [ 84%] pymatgen.io.vasp reading sources... [ 86%] pymatgen.io.xtb reading sources... [ 88%] pymatgen.optimization reading sources... [ 90%] pymatgen.phonon reading sources... 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[docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/graphs.py:docstring of pymatgen.analysis.graphs.MoleculeGraph.substitute_group:19: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/graphs.py:docstring of pymatgen.analysis.graphs.StructureGraph.insert_node:15: WARNING: Field list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/graphs.py:docstring of pymatgen.analysis.graphs.StructureGraph.substitute_group:12: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/graphs.py:docstring of pymatgen.analysis.graphs.StructureGraph.substitute_group:20: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/interface_reactions.py:docstring of pymatgen.analysis.interface_reactions.InterfacialReactivity.labels:4: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.CrystalNN:28: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.CrystalNN:34: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.CrystalNN:39: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.CutOffDictNN:17: WARNING: Field list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:9: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:11: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:12: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:15: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:16: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:20: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:24: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:25: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:34: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:36: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:39: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:40: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:42: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:46: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.LocalStructOrderParams:54: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra:8: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/local_env.py:docstring of pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra:14: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/nmr.py:docstring of pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant:8: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.num2str:6: WARNING: Field list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.PDEntry.energy:1: WARNING: duplicate object description of pymatgen.analysis.phase_diagram.PDEntry.energy, other instance in pymatgen.analysis, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.PDPlotter:23: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.PDPlotter:27: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.PhaseDiagram:5: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.PhaseDiagram:9: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy:15: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy:16: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/phase_diagram.py:docstring of pymatgen.analysis.phase_diagram.order_phase_diagram:17: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/quasiharmonic.py:docstring of pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox:17: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/quasiharmonic.py:docstring of pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.gruneisen_parameter:8: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/quasiharmonic.py:docstring of pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.gruneisen_parameter:9: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/quasiharmonic.py:docstring of pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox:15: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/structure_analyzer.py:docstring of pymatgen.analysis.structure_analyzer.VoronoiAnalyzer:11: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/structure_matcher.py:docstring of pymatgen.analysis.structure_matcher.StructureMatcher:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/structure_matcher.py:docstring of pymatgen.analysis.structure_matcher.StructureMatcher:15: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/structure_matcher.py:docstring of pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation:12: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/surface_analysis.py:docstring of pymatgen.analysis.surface_analysis:6: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/surface_analysis.py:docstring of pymatgen.analysis.surface_analysis:24: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/surface_analysis.py:docstring of pymatgen.analysis.surface_analysis:28: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/wulff.py:docstring of pymatgen.analysis.wulff.WulffShape.shape_factor:4: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/xps.py:docstring of pymatgen.analysis.xps.XPS:8: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/xps.py:docstring of pymatgen.analysis.xps.XPS:12: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/connectivity/connected_components.py:docstring of pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence:24: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/connectivity/connected_components.py:docstring of pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence:26: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/connectivity/connected_components.py:docstring of pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence:29: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/connectivity/connected_components.py:docstring of pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence:33: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py:docstring of pymatgen.analysis.chemenv.coordination_environments.coordination_geometries:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py:docstring of pymatgen.analysis.chemenv.coordination_environments.coordination_geometries:5: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py:docstring of pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points:5: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py:docstring of pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points:10: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py:docstring of pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points:15: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py:docstring of pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points:20: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions:19: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions:19: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions:20: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions:21: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions:22: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions:22: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear:5: ERROR: Undefined substitution referenced: "p2-p1". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py:docstring of pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear:5: ERROR: Undefined substitution referenced: "p2-p1". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/diffraction/tem.py:docstring of pymatgen.analysis.diffraction.tem.TEMCalculator:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/diffraction/tem.py:docstring of pymatgen.analysis.diffraction.tem.TEMCalculator:4: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/diffraction/tem.py:docstring of pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity:1: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/elasticity/elastic.py:docstring of pymatgen.analysis.elasticity.elastic.generate_pseudo:14: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/ferroelectricity/polarization.py:docstring of pymatgen.analysis.ferroelectricity.polarization:34: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/ferroelectricity/polarization.py:docstring of pymatgen.analysis.ferroelectricity.polarization.Polarization:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/ferroelectricity/polarization.py:docstring of pymatgen.analysis.ferroelectricity.polarization.Polarization:7: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/ferroelectricity/polarization.py:docstring of pymatgen.analysis.ferroelectricity.polarization.Polarization:15: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/ferroelectricity/polarization.py:docstring of pymatgen.analysis.ferroelectricity.polarization.Polarization:16: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/ferroelectricity/polarization.py:docstring of pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data:35: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/interfaces/zsl.py:docstring of pymatgen.analysis.interfaces.zsl.ZSLGenerator:8: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/interfaces/zsl.py:docstring of pymatgen.analysis.interfaces.zsl.ZSLGenerator:10: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/interfaces/zsl.py:docstring of pymatgen.analysis.interfaces.zsl.ZSLGenerator:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/magnetism/analyzer.py:docstring of pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer:14: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/magnetism/analyzer.py:docstring of pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer:16: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/structure_prediction/substitutor.py:docstring of pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list:8: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/structure_prediction/substitutor.py:docstring of pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list:10: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/xas/spectrum.py:docstring of pymatgen.analysis.xas.spectrum.XAS.stitch:8: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/analysis/xas/spectrum.py:docstring of pymatgen.analysis.xas.spectrum.XAS.stitch:10: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/battery_abc.py:docstring of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry:1: WARNING: duplicate object description of pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/conversion_battery.py:docstring of pymatgen.apps.battery.conversion_battery.ConversionElectrode:9: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/conversion_battery.py:docstring of pymatgen.apps.battery.conversion_battery.ConversionElectrode:11: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/conversion_battery.py:docstring of pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge:1: WARNING: duplicate object description of pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/conversion_battery.py:docstring of pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge:1: WARNING: duplicate object description of pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/apps/battery/conversion_battery.py:docstring of pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn:1: WARNING: duplicate object description of pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn, other instance in pymatgen.apps.battery, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/chargemol_caller.py:docstring of pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/chargemol_caller.py:docstring of pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary:11: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/chargemol_caller.py:docstring of pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/chargemol_caller.py:docstring of pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary:14: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/chargemol_caller.py:docstring of pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary:15: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/critic2_caller.py:docstring of pymatgen.command_line.critic2_caller:25: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/critic2_caller.py:docstring of pymatgen.command_line.critic2_caller:26: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/critic2_caller.py:docstring of pymatgen.command_line.critic2_caller.Critic2Caller.from_chgcar:21: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/critic2_caller.py:docstring of pymatgen.command_line.critic2_caller.Critic2Caller.from_chgcar:22: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/enumlib_caller.py:docstring of pymatgen.command_line.enumlib_caller:12: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/enumlib_caller.py:docstring of pymatgen.command_line.enumlib_caller:15: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/enumlib_caller.py:docstring of pymatgen.command_line.enumlib_caller:18: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/enumlib_caller.py:docstring of pymatgen.command_line.enumlib_caller:22: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/mcsqs_caller.py:docstring of pymatgen.command_line.mcsqs_caller.run_mcsqs:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/mcsqs_caller.py:docstring of pymatgen.command_line.mcsqs_caller.run_mcsqs:6: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/mcsqs_caller.py:docstring of pymatgen.command_line.mcsqs_caller.run_mcsqs:13: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/command_line/vampire_caller.py:docstring of pymatgen.command_line.vampire_caller.VampireCaller:74: ERROR: Unknown directive type "todo". .. todo:: * Create input files in a temp folder that gets cleaned up after run terminates [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/bonds.py:docstring of pymatgen.core.bonds.obtain_all_bond_lengths:14: ERROR: Unknown directive type "todo". .. todo:: it's better to avoid using float as dict keys. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/composition.py:docstring of pymatgen.core.composition.Composition:8: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/composition.py:docstring of pymatgen.core.composition.Composition:16: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/composition.py:docstring of pymatgen.core.composition.Composition:76: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/composition.py:docstring of pymatgen.core.composition.Composition:80: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/composition.py:docstring of pymatgen.core.composition.Composition:100: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/composition.py:docstring of pymatgen.core.composition.Composition.to_data_dict:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/ion.py:docstring of pymatgen.core.ion.Ion.to_reduced_dict:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.DummySpecies.A:1: WARNING: duplicate object description of pymatgen.core.periodic_table.DummySpecies.A, other instance in pymatgen.core, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.DummySpecies.X:1: WARNING: duplicate object description of pymatgen.core.periodic_table.DummySpecies.X, other instance in pymatgen.core, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.DummySpecies.Z:1: WARNING: duplicate object description of pymatgen.core.periodic_table.DummySpecies.Z, other instance in pymatgen.core, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.DummySpecies.oxi_state:1: WARNING: duplicate object description of pymatgen.core.periodic_table.DummySpecies.oxi_state, other instance in pymatgen.core, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.Element:218: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.Element:229: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.ElementBase:218: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.ElementBase:229: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV:1: WARNING: duplicate object description of pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV, other instance in pymatgen.core, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.ElementBase.electronic_structure:1: WARNING: duplicate object description of pymatgen.core.periodic_table.ElementBase.electronic_structure, other instance in pymatgen.core, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.ElementBase.electronic_structure:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.ElementBase.electronic_structure:4: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.ElementBase.full_electronic_structure:18: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.Species.electronic_structure:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.Species.electronic_structure:4: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/periodic_table.py:docstring of pymatgen.core.periodic_table.Species.full_electronic_structure:18: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/sites.py:docstring of pymatgen.core.sites.PeriodicSite:9: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/sites.py:docstring of pymatgen.core.sites.PeriodicSite:11: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/sites.py:docstring of pymatgen.core.sites.Site:12: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/sites.py:docstring of pymatgen.core.sites.Site:14: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/spectrum.py:docstring of pymatgen.core.spectrum.Spectrum:16: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/spectrum.py:docstring of pymatgen.core.spectrum.Spectrum:20: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/structure.py:docstring of pymatgen.core.structure.IStructure.matches:9: WARNING: Inline strong start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/structure.py:docstring of pymatgen.core.structure.PeriodicNeighbor:4: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/surface.py:docstring of pymatgen.core.surface:8: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/surface.py:docstring of pymatgen.core.surface.ReconstructionGenerator:29: ERROR: Unknown directive type "todo". .. todo:: - Right now there is no way to specify what atom is being added. Use basis sets in the future? [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/surface.py:docstring of pymatgen.core.surface.ReconstructionGenerator:64: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/surface.py:docstring of pymatgen.core.surface.ReconstructionGenerator:66: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/surface.py:docstring of pymatgen.core.surface.ReconstructionGenerator:74: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/surface.py:docstring of pymatgen.core.surface.Slab.get_surface_sites:20: ERROR: Unknown directive type "todo". .. todo:: Is there a way to determine site equivalence between sites in a slab and bulk system? This would allow us get the coordination number of a specific site for multi-elemental systems or systems with more than one inequivalent site. This will allow us to use this for compound systems. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/trajectory.py:docstring of pymatgen.core.trajectory.Trajectory:12: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/trajectory.py:docstring of pymatgen.core.trajectory.Trajectory:14: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/trajectory.py:docstring of pymatgen.core.trajectory.Trajectory.from_ase:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/trajectory.py:docstring of pymatgen.core.trajectory.Trajectory.from_ase:14: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/trajectory.py:docstring of pymatgen.core.trajectory.Trajectory.to_ase:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/trajectory.py:docstring of pymatgen.core.trajectory.Trajectory.to_ase:8: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/units.py:docstring of pymatgen.core.units:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/units.py:docstring of pymatgen.core.units:8: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/units.py:docstring of pymatgen.core.units.unitized:14: ERROR: Unexpected indentation. [docutils] WARNING: Failed to get a method signature for pymatgen.core.xcfunc.XcFunc.name: is not a callable object WARNING: Failed to get a method signature for pymatgen.core.xcfunc.XcFunc.type: is not a callable object /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/libxcfunc.py:docstring of pymatgen.core.libxcfunc.LibxcFunc.all_kinds:1: ERROR: Unknown target name: "xc". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/core/xcfunc.py:docstring of pymatgen.core.xcfunc.XcFunc:29: ERROR: Unknown target name: "xc". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/bandstructure.py:docstring of pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm:4: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/bandstructure.py:docstring of pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm:4: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/boltztrap.py:docstring of pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands:10: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/boltztrap.py:docstring of pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands:13: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/boltztrap.py:docstring of pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands:20: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/boltztrap.py:docstring of pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme:24: ERROR: Unexpected indentation. [docutils] WARNING: autodoc: failed to import module 'boltztrap2' from module 'pymatgen.electronic_structure'; the following exception was raised: ['Traceback (most recent call last):\n', ' File "/build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/boltztrap2.py", line 52, in \n from BoltzTraP2 import bandlib as BL\n', "ModuleNotFoundError: No module named 'BoltzTraP2'\n", '\nThe above exception was the direct cause of the following exception:\n\n', 'Traceback (most recent call last):\n', ' File "/usr/lib/python3/dist-packages/sphinx/ext/autodoc/importer.py", line 269, in import_object\n module = import_module(modname, try_reload=True)\n', ' File "/usr/lib/python3/dist-packages/sphinx/ext/autodoc/importer.py", line 175, in import_module\n module = importlib.import_module(modname)\n', ' File "/usr/lib/python3.13/importlib/__init__.py", line 88, in import_module\n return _bootstrap._gcd_import(name[level:], package, level)\n ~~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^\n', ' File "", line 1387, in _gcd_import\n', ' File "", line 1360, in _find_and_load\n', ' File "", line 1331, in _find_and_load_unlocked\n', ' File "", line 935, in _load_unlocked\n', ' File "", line 1027, in exec_module\n', ' File "", line 488, in _call_with_frames_removed\n', ' File "/build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/boltztrap2.py", line 55, in \n raise ImportError("BoltzTraP2 has to be installed and working") from exc\n', 'ImportError: BoltzTraP2 has to be installed and working\n'] [autodoc.import_object] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis:1: WARNING: duplicate object description of pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis, other instance in pymatgen.electronic_structure, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpCollection.are_coops:1: WARNING: duplicate object description of pymatgen.electronic_structure.cohp.IcohpCollection.are_coops, other instance in pymatgen.electronic_structure, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized:1: WARNING: duplicate object description of pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized, other instance in pymatgen.electronic_structure, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpValue:71: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpValue:73: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpValue:74: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpValue.are_cobis:1: WARNING: duplicate object description of pymatgen.electronic_structure.cohp.IcohpValue.are_cobis, other instance in pymatgen.electronic_structure, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpValue.are_coops:1: WARNING: duplicate object description of pymatgen.electronic_structure.cohp.IcohpValue.are_coops, other instance in pymatgen.electronic_structure, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpValue.icohp:1: WARNING: duplicate object description of pymatgen.electronic_structure.cohp.IcohpValue.icohp, other instance in pymatgen.electronic_structure, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpValue.num_bonds:1: WARNING: duplicate object description of pymatgen.electronic_structure.cohp.IcohpValue.num_bonds, other instance in pymatgen.electronic_structure, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp:1: WARNING: duplicate object description of pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp, other instance in pymatgen.electronic_structure, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/cohp.py:docstring of pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range:19: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/core.py:docstring of pymatgen.electronic_structure.core.Magmom:8: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/core.py:docstring of pymatgen.electronic_structure.core.Magmom:12: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/core.py:docstring of pymatgen.electronic_structure.core.Magmom:20: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/core.py:docstring of pymatgen.electronic_structure.core.Magmom:24: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos.get_band_center:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis:5: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness:5: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos.get_band_width:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos.get_band_width:4: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos.get_n_moment:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos.get_n_moment:4: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos:9: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/plotter.py:docstring of pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots:9: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/plotter.py:docstring of pymatgen.electronic_structure.plotter.DosPlotter:4: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/entries/correction_calculator.py:docstring of pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections:8: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/entries/mixing_scheme.py:docstring of pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/common.py:docstring of pymatgen.io.common.VolumetricData:31: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/common.py:docstring of pymatgen.io.common.VolumetricData.to_hdf5:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/common.py:docstring of pymatgen.io.common.VolumetricData.to_hdf5:10: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/common.py:docstring of pymatgen.io.common.VolumetricData.to_hdf5:11: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianInput:16: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianOutput:57: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianOutput:63: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianOutput:64: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianOutput.get_scan_plot:1: WARNING: duplicate object description of pymatgen.io.gaussian.GaussianOutput.get_scan_plot, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianOutput.get_spectre_plot:14: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianOutput.read_scan:1: WARNING: duplicate object description of pymatgen.io.gaussian.GaussianOutput.read_scan, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianOutput.save_scan_plot:1: WARNING: duplicate object description of pymatgen.io.gaussian.GaussianOutput.save_scan_plot, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/gaussian.py:docstring of pymatgen.io.gaussian.GaussianOutput.to_input:1: WARNING: duplicate object description of pymatgen.io.gaussian.GaussianOutput.to_input, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/icet.py:docstring of pymatgen.io.icet.IcetSQS.enumerate_sqs_structures:14: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lmto.py:docstring of pymatgen.io.lmto.LMTOCopl:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/multiwfn.py:docstring of pymatgen.io.multiwfn.map_atoms_cps:16: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/multiwfn.py:docstring of pymatgen.io.multiwfn.match_atom_cp:18: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/packmol.py:docstring of pymatgen.io.packmol:5: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/packmol.py:docstring of pymatgen.io.packmol.PackmolBoxGen.get_input_set:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/packmol.py:docstring of pymatgen.io.packmol.PackmolBoxGen.get_input_set:9: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/packmol.py:docstring of pymatgen.io.packmol.PackmolBoxGen.get_input_set:15: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/phonopy.py:docstring of pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/phonopy.py:docstring of pymatgen.io.phonopy.get_ph_bs_symm_line:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/pwscf.py:docstring of pymatgen.io.pwscf.PWInput:42: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/shengbte.py:docstring of pymatgen.io.shengbte.Control:15: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/shengbte.py:docstring of pymatgen.io.shengbte.Control:16: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/wannier90.py:docstring of pymatgen.io.wannier90.Unk.data:1: WARNING: duplicate object description of pymatgen.io.wannier90.Unk.data, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/wannier90.py:docstring of pymatgen.io.wannier90.Unk.ik:1: WARNING: duplicate object description of pymatgen.io.wannier90.Unk.ik, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/wannier90.py:docstring of pymatgen.io.wannier90.Unk.is_noncollinear:1: WARNING: duplicate object description of pymatgen.io.wannier90.Unk.is_noncollinear, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/wannier90.py:docstring of pymatgen.io.wannier90.Unk.nbnd:1: WARNING: duplicate object description of pymatgen.io.wannier90.Unk.nbnd, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/wannier90.py:docstring of pymatgen.io.wannier90.Unk.ng:1: WARNING: duplicate object description of pymatgen.io.wannier90.Unk.ng, other instance in pymatgen.io, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/zeopp.py:docstring of pymatgen.io.zeopp:10: WARNING: Title underline too short. Zeo++ Installation Steps: ======================== [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/zeopp.py:docstring of pymatgen.io.zeopp:15: WARNING: Title underline too short. Zeo++ Post-Installation Checking: ============================== [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/zeopp.py:docstring of pymatgen.io.zeopp:19: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cif.py:docstring of pymatgen.io.cif.CifBlock:9: ERROR: Unknown target name: "data". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/abiobjects.py:docstring of pymatgen.io.abinit.abiobjects.structure_from_abivars:14: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/abitimer.py:docstring of pymatgen.io.abinit.abitimer.AbinitTimerParser:10: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/abitimer.py:docstring of pymatgen.io.abinit.abitimer.AbinitTimerParser.walk:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ShiftMode:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.calc_shiftk:30: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.calc_shiftk:37: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] WARNING: Failed to get a method signature for pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols: is not a callable object WARNING: Failed to get a method signature for pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density: is not a callable object WARNING: Failed to get a method signature for pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves: is not a callable object WARNING: Failed to get a method signature for pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions: is not a callable object WARNING: Failed to get a method signature for pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density: is not a callable object WARNING: Failed to get a method signature for pymatgen.io.abinit.pseudos.PawXmlSetup.root: is not a callable object WARNING: Failed to get a method signature for pymatgen.io.abinit.pseudos.Pseudo.md5: is not a callable object /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header:9: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header:5: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header:6: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header:9: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:6: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:8: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:14: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:20: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:21: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:23: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:30: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:31: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:38: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:40: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:47: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/pseudos.py:docstring of pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header:48: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.BasicAbinitInput:3: ERROR: Undefined substitution referenced: "Structure". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.BasicAbinitInput:6: ERROR: Undefined substitution referenced: "Pseudo". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.BasicAbinitInput:6: ERROR: Undefined substitution referenced: "PseudoTable". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos:1: ERROR: Undefined substitution referenced: "Pseudo". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.BasicAbinitInput.structure:1: ERROR: Undefined substitution referenced: "Structure". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.BasicMultiDataset:35: ERROR: Undefined substitution referenced: "Structure". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ebands_input:1: ERROR: Undefined substitution referenced: "BasicMultiDataset". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ebands_input:3: ERROR: Undefined substitution referenced: "Structure". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ebands_input:4: ERROR: Undefined substitution referenced: "Pseudo". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ebands_input:4: ERROR: Undefined substitution referenced: "PseudoTable". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.gs_input:3: ERROR: Undefined substitution referenced: "Structure". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.gs_input:4: ERROR: Undefined substitution referenced: "Pseudo". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.gs_input:4: ERROR: Undefined substitution referenced: "PseudoTable". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ion_ioncell_relax_input:1: ERROR: Undefined substitution referenced: "BasicMultiDataset". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ion_ioncell_relax_input:4: ERROR: Undefined substitution referenced: "Structure". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ion_ioncell_relax_input:5: ERROR: Undefined substitution referenced: "Pseudo". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.ion_ioncell_relax_input:5: ERROR: Undefined substitution referenced: "PseudoTable". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/abinit/inputs.py:docstring of pymatgen.io.abinit.inputs.num_valence_electrons:3: ERROR: Undefined substitution referenced: "Pseudo". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.edges:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.edges, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.elf_type:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.elf_type, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.filename:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.filename, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.format:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.format, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.kpoint:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.kpoint, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.origin:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.origin, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.points:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.points, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.spin_state:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.spin_state, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsCube.type:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsCube.type, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsSpeciesFile.data:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsSpeciesFile.data, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/inputs.py:docstring of pymatgen.io.aims.inputs.AimsSpeciesFile.label:1: WARNING: duplicate object description of pymatgen.io.aims.inputs.AimsSpeciesFile.label, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/parsers.py:docstring of pymatgen.io.aims.parsers.AimsOutChunk.lines:1: WARNING: duplicate object description of pymatgen.io.aims.parsers.AimsOutChunk.lines, other instance in pymatgen.io.aims, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/base.py:docstring of pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge:1: WARNING: duplicate object description of pymatgen.io.aims.sets.base.AimsInputGenerator.use_structure_charge, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/base.py:docstring of pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings:1: WARNING: duplicate object description of pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/base.py:docstring of pymatgen.io.aims.sets.base.AimsInputGenerator.user_params:1: WARNING: duplicate object description of pymatgen.io.aims.sets.base.AimsInputGenerator.user_params, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/bs.py:docstring of pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type:1: WARNING: duplicate object description of pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/bs.py:docstring of pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density:1: WARNING: duplicate object description of pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/bs.py:docstring of pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type:1: WARNING: duplicate object description of pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/bs.py:docstring of pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density:1: WARNING: duplicate object description of pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/core.py:docstring of pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type:1: WARNING: duplicate object description of pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/core.py:docstring of pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force:1: WARNING: duplicate object description of pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/core.py:docstring of pymatgen.io.aims.sets.core.RelaxSetGenerator.method:1: WARNING: duplicate object description of pymatgen.io.aims.sets.core.RelaxSetGenerator.method, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/core.py:docstring of pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell:1: WARNING: duplicate object description of pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/core.py:docstring of pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type:1: WARNING: duplicate object description of pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/core.py:docstring of pymatgen.io.aims.sets.core.SocketIOSetGenerator.host:1: WARNING: duplicate object description of pymatgen.io.aims.sets.core.SocketIOSetGenerator.host, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/core.py:docstring of pymatgen.io.aims.sets.core.SocketIOSetGenerator.port:1: WARNING: duplicate object description of pymatgen.io.aims.sets.core.SocketIOSetGenerator.port, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/core.py:docstring of pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type:1: WARNING: duplicate object description of pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/aims/sets/magnetism.py:docstring of pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type:1: WARNING: duplicate object description of pymatgen.io.aims.sets.magnetism.MagneticStaticSetGenerator.calc_type, other instance in pymatgen.io.aims.sets, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.AtomicMetadata.element:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.AtomicMetadata.element, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.AtomicMetadata.filename:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.AtomicMetadata.filename, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.AtomicMetadata.info:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.AtomicMetadata.info, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.AtomicMetadata.name:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.AtomicMetadata.name, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.AtomicMetadata.potential:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.AtomicMetadata.potential, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.AtomicMetadata.version:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.AtomicMetadata.version, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.admm:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.admm, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.cc:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.cc, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.contracted:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.contracted, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.core:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.core, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.diffuse:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.diffuse, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.electrons:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.electrons, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.lri:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.lri, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.molopt:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.molopt, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.pc:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.pc, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.polarization:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.polarization, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.sr:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.sr, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.valence:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.valence, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.BasisInfo.xc:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.BasisInfo.xc, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Davidson:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Davidson:10: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Davidson:19: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GthPotential.n_elecs:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GthPotential.n_elecs, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GthPotential.nprj:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GthPotential.nprj, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GthPotential.r_loc:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GthPotential.r_loc, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.GthPotential.radii:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.GthPotential.radii, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.KpointSet:8: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Kpoint_Set:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.PotentialInfo.electrons:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.PotentialInfo.electrons, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.PotentialInfo.nlcc:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.PotentialInfo.nlcc, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.PotentialInfo.potential_type:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.PotentialInfo.potential_type, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.PotentialInfo.xc:1: WARNING: duplicate object description of pymatgen.io.cp2k.inputs.PotentialInfo.xc, other instance in pymatgen.io.cp2k, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Scf:14: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Scf:15: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Scf:19: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Section.update:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/inputs.py:docstring of pymatgen.io.cp2k.inputs.Section.update:17: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/outputs.py:docstring of pymatgen.io.cp2k.outputs.parse_pdos:22: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.CellOptSet:23: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.DftSet:25: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential:21: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.DftSet.print_v_hartree:3: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.HybridCellOptSet:23: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.HybridRelaxSet:23: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.HybridStaticSet:23: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.RelaxSet:23: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/sets.py:docstring of pymatgen.io.cp2k.sets.StaticSet:23: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/utils.py:docstring of pymatgen.io.cp2k.utils.preprocessor:10: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/utils.py:docstring of pymatgen.io.cp2k.utils.preprocessor:12: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/cp2k/utils.py:docstring of pymatgen.io.cp2k.utils.preprocessor:13: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/exciting/inputs.py:docstring of pymatgen.io.exciting.inputs.ExcitingInput.lockxyz:1: WARNING: duplicate object description of pymatgen.io.exciting.inputs.ExcitingInput.lockxyz, other instance in pymatgen.io.exciting, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/feff/inputs.py:docstring of pymatgen.io.feff.inputs.Header:6: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/feff/inputs.py:docstring of pymatgen.io.feff.inputs.Header.from_str:4: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/feff/sets.py:docstring of pymatgen.io.feff.sets.FEFFDictSet:26: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/inputs.py:docstring of pymatgen.io.jdftx.inputs.JDFTXStructure.selective_dynamics:1: WARNING: duplicate object description of pymatgen.io.jdftx.inputs.JDFTXStructure.selective_dynamics, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/inputs.py:docstring of pymatgen.io.jdftx.inputs.JDFTXStructure.sort_structure:1: WARNING: duplicate object description of pymatgen.io.jdftx.inputs.JDFTXStructure.sort_structure, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/inputs.py:docstring of pymatgen.io.jdftx.inputs.JDFTXStructure.structure:1: WARNING: duplicate object description of pymatgen.io.jdftx.inputs.JDFTXStructure.structure, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxinfile_master_format.py:docstring of pymatgen.io.jdftx.jdftxinfile_master_format:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxinfile_master_format.py:docstring of pymatgen.io.jdftx.jdftxinfile_master_format:6: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:373: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:374: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:383: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:383: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:385: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:387: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:388: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:394: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:394: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:396: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:398: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:405: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice:407: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.a:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.a, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_final:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_final, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_initial:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_coords_initial, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements_int:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_elements_int, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_types:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.atom_types, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.b:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.b, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.broadening_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.c:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.c, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.efermi:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.efermi, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.egap:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.egap, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emax:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emax, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emin:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.emin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.etype:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.etype, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fftgrid:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fftgrid, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fluid:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.fluid, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.geom_opt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_eigstats:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_eigstats, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_parsable_pseudo:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_parsable_pseudo, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_solvation:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.has_solvation, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo_filling:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.homo_filling, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_bgw:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_bgw, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_gc:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_gc, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_metal:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.is_metal, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_electronic:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_electronic, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_fluid:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_fluid, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_ionic:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_ionic, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_lattice:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jsettings_lattice, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jstrucs:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.jstrucs, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.kgrid:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.kgrid, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_final:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_final, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_initial:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lattice_initial, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo_filling:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.lumo_filling, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nat:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nat, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nbands:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nbands, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nspin:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.nspin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pp_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pp_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.prefix:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.prefix, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pwcut:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.pwcut, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.rhocut:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.rhocut, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons_uncharged:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.semicore_electrons_uncharged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.spintype:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.spintype, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons_uncharged:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.total_electrons_uncharged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_radius:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_radius, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.truncation_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons_uncharged:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.valence_electrons_uncharged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jdftxoutfileslice.py:docstring of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.xc_func:1: WARNING: duplicate object description of pymatgen.io.jdftx.jdftxoutfileslice.JDFTXOutfileSlice.xc_func, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.abs_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.abs_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.alpha:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.alpha, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.e:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.e, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.etype:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.etype, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.grad_k:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.grad_k, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.linmin:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.linmin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.mu:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.mu, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.nelectrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.nelectrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.nstep:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.nstep, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.opt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.opt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.subspacerotationadjust:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.subspacerotationadjust, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.t_s:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.t_s, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElStep.tot_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElStep.tot_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.abs_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.abs_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.alpha:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.alpha, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.converged:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.converged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.converged_reason:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.converged_reason, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.e:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.e, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.etype:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.etype, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.grad_k:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.grad_k, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.iter_flag:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.iter_flag, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.linmin:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.linmin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.mu:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.mu, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.nelectrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.nelectrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.nstep:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.nstep, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.opt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.opt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.slices:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.slices, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.subspacerotationadjust:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.subspacerotationadjust, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.t_s:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.t_s, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/jelstep.py:docstring of pymatgen.io.jdftx.jelstep.JElSteps.tot_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.jelstep.JElSteps.tot_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure:9: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.abs_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.abs_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.alpha:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.alpha, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.e:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.e, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.ecomponents:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.ecomponents, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_alpha:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_alpha, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_e:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_e, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_grad_k:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_grad_k, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_linmin:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_linmin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_nstep:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.elec_nstep, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.elecmindata:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.elecmindata, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.emin_flag:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.emin_flag, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.eopt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.eopt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.etype:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.etype, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged_reason:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.geom_converged_reason, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.grad_k:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.grad_k, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.line_types:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.line_types, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.linmin:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.linmin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.mu:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.mu, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.nelectrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.nelectrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.nstep:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.nstep, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.opt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.opt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.selective_dynamics:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.selective_dynamics, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.strain:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.strain, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.stress:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.stress, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.structure:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.structure, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.t_s:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.t_s, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructure.py:docstring of pymatgen.io.jdftx.joutstructure.JOutStructure.tot_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructure.JOutStructure.tot_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures:111: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures:162: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.abs_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.abs_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.alpha:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.alpha, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.charges:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.charges, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.e:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.e, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.ecomponents:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.ecomponents, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_alpha:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_alpha, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged_reason:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_converged_reason, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_e:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_e, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_grad_k:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_grad_k, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_linmin:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_linmin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_nstep:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.elec_nstep, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.elecmindata:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.elecmindata, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.emin_flag:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.emin_flag, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.eopt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.eopt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.etype:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.etype, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged_reason:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.geom_converged_reason, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.grad_k:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.grad_k, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.linmin:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.linmin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.magnetic_moments:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.magnetic_moments, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.mu:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.mu, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.nstep:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.nstep, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.opt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.opt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.out_slice_start_flag:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.out_slice_start_flag, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.selective_dynamics:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.selective_dynamics, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.slices:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.slices, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.strain:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.strain, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.stress:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.stress, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.structure:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.structure, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/joutstructures.py:docstring of pymatgen.io.jdftx.joutstructures.JOutStructures.tot_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.joutstructures.JOutStructures.tot_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile:434: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile:485: WARNING: Inline substitution_reference start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile:508: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.a:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.a, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.abs_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.abs_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.alpha:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.alpha, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_final:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_final, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_initial:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_coords_initial, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements_int:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_elements_int, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_types:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.atom_types, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.b:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.b, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.broadening_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.c:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.c, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.converged:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.converged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.e:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.e, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.efermi:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.efermi, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.egap:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.egap, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_alpha:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_alpha, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_e:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_e, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_grad_k:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_grad_k, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_linmin:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_linmin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_nstep:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.elec_nstep, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.elecmindata:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.elecmindata, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.emax:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.emax, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.emin:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.emin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.eopt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.eopt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.etype:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.etype, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.fftgrid:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.fftgrid, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.fluid:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.fluid, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.geom_opt_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.grad_k:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.grad_k, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.has_solvation:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.has_solvation, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.homo:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.homo, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.homo_filling:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.homo_filling, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.is_gc:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.is_gc, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.is_metal:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.is_metal, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_electronic:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_electronic, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_fluid:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_fluid, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_ionic:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_ionic, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_lattice:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.jsettings_lattice, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.jstrucs:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.jstrucs, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.kgrid:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.kgrid, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_final:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_final, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_initial:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.lattice_initial, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.linmin:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.linmin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo_filling:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.lumo_filling, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.mu:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.mu, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.nat:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.nat, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.nbands:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.nbands, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.nspin:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.nspin, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.nstep:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.nstep, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.pp_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.pp_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.prefix:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.prefix, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.pwcut:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.pwcut, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.rhocut:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.rhocut, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons_uncharged:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.semicore_electrons_uncharged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.slices:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.slices, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.spintype:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.spintype, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.strain:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.strain, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.stress:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.stress, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.structure:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.structure, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.tot_magneticmoment:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.tot_magneticmoment, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons_uncharged:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.total_electrons_uncharged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.trajectory:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.trajectory, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_radius:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_radius, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_type:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.truncation_type, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons_uncharged:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.valence_electrons_uncharged, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutfile.xc_func:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutfile.xc_func, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutputs.bandProjections:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutputs.bandProjections, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutputs.calc_dir:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutputs.calc_dir, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutputs.eigenvals:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutputs.eigenvals, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutputs.orb_label_list:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutputs.orb_label_list, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutputs.outfile, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutputs.paths:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutputs.paths, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/jdftx/outputs.py:docstring of pymatgen.io.jdftx.outputs.JDFTXOutputs.store_vars:1: WARNING: duplicate object description of pymatgen.io.jdftx.outputs.JDFTXOutputs.store_vars, other instance in pymatgen.io.jdftx, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.CombinedData.as_lammpsdata:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.CombinedData.as_lammpsdata:8: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.CombinedData.disassemble:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.CombinedData.disassemble:7: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.CombinedData.get_str:4: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.CombinedData.get_str:5: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.ForceField:42: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.ForceField:57: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.LammpsData.set_charge_atom_type:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.Topology:25: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.Topology:29: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/generators.py:docstring of pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type:1: WARNING: duplicate object description of pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type, other instance in pymatgen.io.lammps, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/generators.py:docstring of pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages:1: WARNING: duplicate object description of pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages, other instance in pymatgen.io.lammps, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/generators.py:docstring of pymatgen.io.lammps.generators.BaseLammpsGenerator.settings:1: WARNING: duplicate object description of pymatgen.io.lammps.generators.BaseLammpsGenerator.settings, other instance in pymatgen.io.lammps, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/generators.py:docstring of pymatgen.io.lammps.generators.BaseLammpsGenerator.template:1: WARNING: duplicate object description of pymatgen.io.lammps.generators.BaseLammpsGenerator.template, other instance in pymatgen.io.lammps, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile:15: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile:9: WARNING: Inline literal start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile:17: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_commands:11: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_commands:7: WARNING: Inline literal start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_commands:12: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_commands:17: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_commands:14: WARNING: Inline literal start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_commands:19: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_commands:21: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_commands:23: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:9: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:6: WARNING: Inline literal start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:11: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:19: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:21: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:22: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:23: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:28: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:25: WARNING: Inline literal start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/inputs.py:docstring of pymatgen.io.lammps.inputs.LammpsInputFile.add_stage:35: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lammps/data.py:docstring of pymatgen.io.lammps.data.CombinedData:6: ERROR: Unknown target name: "a-za-z0-9". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/lobsterenv.py:docstring of pymatgen.io.lobster.lobsterenv.LobsterNeighbors:24: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/lobsterenv.py:docstring of pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors:21: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Bandoverlaps:22: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Bandoverlaps:26: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Bandoverlaps:27: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Cohpcar:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Cohpcar:10: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Cohpcar:37: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Cohpcar:42: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Doscar.completedos:1: WARNING: duplicate object description of pymatgen.io.lobster.outputs.Doscar.completedos, other instance in pymatgen.io.lobster, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Doscar.energies:1: WARNING: duplicate object description of pymatgen.io.lobster.outputs.Doscar.energies, other instance in pymatgen.io.lobster, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Doscar.is_spin_polarized:1: WARNING: duplicate object description of pymatgen.io.lobster.outputs.Doscar.is_spin_polarized, other instance in pymatgen.io.lobster, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Doscar.itdensities:1: WARNING: duplicate object description of pymatgen.io.lobster.outputs.Doscar.itdensities, other instance in pymatgen.io.lobster, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Doscar.pdos:1: WARNING: duplicate object description of pymatgen.io.lobster.outputs.Doscar.pdos, other instance in pymatgen.io.lobster, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Doscar.tdensities:1: WARNING: duplicate object description of pymatgen.io.lobster.outputs.Doscar.tdensities, other instance in pymatgen.io.lobster, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Doscar.tdos:1: WARNING: duplicate object description of pymatgen.io.lobster.outputs.Doscar.tdos, other instance in pymatgen.io.lobster, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Grosspop:9: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Grosspop:10: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Grosspop:12: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.Icohplist:31: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.NciCobiList:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/lobster/outputs.py:docstring of pymatgen.io.lobster.outputs.NciCobiList:18: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/pwmat/outputs.py:docstring of pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:64: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:66: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:67: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:74: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:79: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:81: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:85: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:86: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:97: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:99: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:101: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:102: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:117: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput:137: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/inputs.py:docstring of pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template:14: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/outputs.py:docstring of pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/outputs.py:docstring of pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file:6: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/outputs.py:docstring of pymatgen.io.qchem.outputs.check_for_structure_changes:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/outputs.py:docstring of pymatgen.io.qchem.outputs.check_for_structure_changes:4: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/outputs.py:docstring of pymatgen.io.qchem.outputs.check_for_structure_changes:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/outputs.py:docstring of pymatgen.io.qchem.outputs.check_for_structure_changes:8: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/outputs.py:docstring of pymatgen.io.qchem.outputs.check_for_structure_changes:13: WARNING: Bullet list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:68: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:88: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:95: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:97: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:102: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:103: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:110: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:117: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:119: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:124: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:125: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:127: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:133: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:135: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:140: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:141: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.ForceSet:142: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:68: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:88: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:95: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:97: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:102: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:103: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:110: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:117: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:119: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:124: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:125: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:127: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:133: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:135: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:140: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:141: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.FreqSet:142: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:81: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:101: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:108: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:110: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:115: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:116: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:123: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:130: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:132: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:137: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:138: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:140: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:146: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:148: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:153: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:154: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.OptSet:155: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.PESScanSet:88: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:87: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:107: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:108: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:119: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:126: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:128: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:133: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:134: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:141: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:148: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:150: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:155: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:156: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:158: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:164: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:166: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:171: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:172: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:173: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:183: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:186: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:188: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:190: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.QChemDictSet:191: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:76: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:90: WARNING: Enumerated list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:97: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:99: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:104: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:105: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:112: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:119: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:121: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:126: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:127: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:129: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:135: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:137: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:142: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:143: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:144: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:152: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:155: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:157: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:159: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.SinglePointSet:160: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/qchem/sets.py:docstring of pymatgen.io.qchem.sets.TransitionStateSet:77: WARNING: Inline emphasis start-string without end-string. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.Poscar.lattice_velocities:1: WARNING: duplicate object description of pymatgen.io.vasp.inputs.Poscar.lattice_velocities, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.Poscar.predictor_corrector:1: WARNING: duplicate object description of pymatgen.io.vasp.inputs.Poscar.predictor_corrector, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble:1: WARNING: duplicate object description of pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.Poscar.selective_dynamics:1: WARNING: duplicate object description of pymatgen.io.vasp.inputs.Poscar.selective_dynamics, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.Poscar.velocities:1: WARNING: duplicate object description of pymatgen.io.vasp.inputs.Poscar.velocities, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.get_electron_configuration:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar:17: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.is_valid:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.is_valid:7: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.is_valid:9: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.is_valid:11: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.is_valid:12: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.is_valid:21: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.PotcarSingle.is_valid:27: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/inputs.py:docstring of pymatgen.io.vasp.inputs.VaspInput.write_input:18: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Dynmat:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Dynmat:8: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Outcar:11: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift:5: ERROR: Unexpected section title. Fermi contact (isotropic) hyperfine coupling parameter (MHz) ------------------------------------------------------------- [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift:7: ERROR: Unexpected section title. ion A_pw A_1PS A_1AE A_1c A_tot ------------------------------------------------------------- [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift:13: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric:6: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.WSWQ:3: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.WSWQ:8: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.WSWQ:12: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.WSWQ.me_imag:1: WARNING: duplicate object description of pymatgen.io.vasp.outputs.WSWQ.me_imag, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.WSWQ.me_real:1: WARNING: duplicate object description of pymatgen.io.vasp.outputs.WSWQ.me_real, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.WSWQ.nbands:1: WARNING: duplicate object description of pymatgen.io.vasp.outputs.WSWQ.nbands, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.WSWQ.nkpoints:1: WARNING: duplicate object description of pymatgen.io.vasp.outputs.WSWQ.nkpoints, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.WSWQ.nspin:1: WARNING: duplicate object description of pymatgen.io.vasp.outputs.WSWQ.nspin, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Waveder:21: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Waveder.cder_imag:1: WARNING: duplicate object description of pymatgen.io.vasp.outputs.Waveder.cder_imag, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Waveder.cder_real:1: WARNING: duplicate object description of pymatgen.io.vasp.outputs.Waveder.cder_real, other instance in pymatgen.io.vasp, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/sets.py:docstring of pymatgen.io.vasp.sets.MP24RelaxSet:9: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/sets.py:docstring of pymatgen.io.vasp.sets.MP24RelaxSet:12: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/sets.py:docstring of pymatgen.io.vasp.sets.MP24RelaxSet:17: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/sets.py:docstring of pymatgen.io.vasp.sets.MP24RelaxSet:21: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/sets.py:docstring of pymatgen.io.vasp.sets.MP24RelaxSet:30: WARNING: Definition list ends without a blank line; unexpected unindent. [docutils] WARNING: Failed to get a method signature for pymatgen.phonon.dos.PhononDos.ind_zero_freq: is not a callable object /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/phonon/ir_spectra.py:docstring of pymatgen.phonon.ir_spectra.IRDielectricTensor:1: ERROR: Unknown interpreted text role "cite". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/phonon/ir_spectra.py:docstring of pymatgen.phonon.ir_spectra.IRDielectricTensor:5: ERROR: Unknown interpreted text role "cite". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/phonon/plotter.py:docstring of pymatgen.phonon.plotter.PhononDosPlotter:4: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/phonon/thermal_displacements.py:docstring of pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion:11: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/phonon/thermal_displacements.py:docstring of pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/phonon/thermal_displacements.py:docstring of pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif:6: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/phonon/gruneisen.py:docstring of pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen:1: ERROR: Unknown target name: "materialia". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/analyzer.py:docstring of pymatgen.symmetry.analyzer:7: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/analyzer.py:docstring of pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule:16: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/analyzer.py:docstring of pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule:17: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/analyzer.py:docstring of pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset:10: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/analyzer.py:docstring of pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset:15: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/analyzer.py:docstring of pymatgen.symmetry.analyzer.iterative_symmetrize:22: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/analyzer.py:docstring of pymatgen.symmetry.analyzer.iterative_symmetrize:23: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/groups.py:docstring of pymatgen.symmetry.groups.PointGroup.symmetry_ops:1: WARNING: duplicate object description of pymatgen.symmetry.groups.PointGroup.symmetry_ops, other instance in pymatgen.symmetry, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/kpath.py:docstring of pymatgen.symmetry.kpath.KPathLatimerMunro:15: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/kpath.py:docstring of pymatgen.symmetry.kpath.KPathLatimerMunro:16: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/maggroups.py:docstring of pymatgen.symmetry.maggroups.MagneticSpaceGroup:53: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/symmetry/maggroups.py:docstring of pymatgen.symmetry.maggroups.MagneticSpaceGroup:54: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/transformations/advanced_transformations.py:docstring of pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation:34: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/transformations/advanced_transformations.py:docstring of pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation:35: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/transformations/advanced_transformations.py:docstring of pymatgen.transformations.advanced_transformations.SQSTransformation:6: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/transformations/advanced_transformations.py:docstring of pymatgen.transformations.advanced_transformations.SQSTransformation:7: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/graph_hashing.py:docstring of pymatgen.util.graph_hashing.weisfeiler_lehman_graph_hash:45: WARNING: Explicit markup ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/graph_hashing.py:docstring of pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes:68: WARNING: Duplicate explicit target name: "1". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/graph_hashing.py:docstring of pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes:69: WARNING: Explicit markup ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/plotting.py:docstring of pymatgen.util.plotting.van_arkel_triangle:5: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/plotting.py:docstring of pymatgen.util.plotting.van_arkel_triangle:7: WARNING: Block quote ends without a blank line; unexpected unindent. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/provenance.py:docstring of pymatgen.util.provenance.HistoryNode.description:1: WARNING: duplicate object description of pymatgen.util.provenance.HistoryNode.description, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/provenance.py:docstring of pymatgen.util.provenance.HistoryNode.name:1: WARNING: duplicate object description of pymatgen.util.provenance.HistoryNode.name, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/provenance.py:docstring of pymatgen.util.provenance.HistoryNode.url:1: WARNING: duplicate object description of pymatgen.util.provenance.HistoryNode.url, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/string.py:docstring of pymatgen.util.string.str_delimited:4: ERROR: Unexpected indentation. [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.util.rst:21: ERROR: Unknown target name: "int". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.util.rst:21: ERROR: Unknown target name: "float". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/graph_hashing.py:docstring of pymatgen.util.graph_hashing.weisfeiler_lehman_graph_hash:7: ERROR: Duplicate target name, cannot be used as a unique reference: "1". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/graph_hashing.py:docstring of pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes:23: ERROR: Duplicate target name, cannot be used as a unique reference: "1". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/graph_hashing.py:docstring of pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes:23: ERROR: Unknown target name: "2". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/graph_hashing.py:docstring of pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes:28: ERROR: Duplicate target name, cannot be used as a unique reference: "1". [docutils] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/testing.py:docstring of pymatgen.util.testing:1: WARNING: duplicate object description of pymatgen.util.testing, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/testing.py:docstring of pymatgen.util.testing.PymatgenTest:1: WARNING: duplicate object description of pymatgen.util.testing.PymatgenTest, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/testing.py:docstring of pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES:1: WARNING: duplicate object description of pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/testing.py:docstring of pymatgen.util.testing.PymatgenTest.assert_msonable:1: WARNING: duplicate object description of pymatgen.util.testing.PymatgenTest.assert_msonable, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/testing.py:docstring of pymatgen.util.testing.PymatgenTest.assert_str_content_equal:1: WARNING: duplicate object description of pymatgen.util.testing.PymatgenTest.assert_str_content_equal, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/testing.py:docstring of pymatgen.util.testing.PymatgenTest.get_structure:1: WARNING: duplicate object description of pymatgen.util.testing.PymatgenTest.get_structure, other instance in pymatgen.util, use :no-index: for one of them /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/util/testing.py:docstring of pymatgen.util.testing.PymatgenTest.serialize_with_pickle:1: WARNING: duplicate object description of pymatgen.util.testing.PymatgenTest.serialize_with_pickle, other instance in pymatgen.util, use :no-index: for one of them looking for now-outdated files... none found pickling environment... done checking consistency... /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/modules.rst: WARNING: document isn't included in any toctree [toc.not_included] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.util.testing.rst: WARNING: document isn't included in any toctree [toc.not_included] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.alchemy.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.alchemy /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.analysis.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.analysis /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.apps.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.apps /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.cli.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.cli /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.command_line.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.command_line /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.core.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.core /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.electronic_structure.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.electronic_structure /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.entries.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.entries /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.ext.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.ext /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.io /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.optimization.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.optimization /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.phonon.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.phonon /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.symmetry.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.symmetry /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.transformations.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.transformations /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.util.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.util /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.vis.rst: document is referenced in multiple toctrees: ['index', 'pymatgen'], selecting: pymatgen <- pymatgen.vis done preparing documents... WARNING: unsupported theme option 'display_version' given done copying assets... copying static files... Writing evaluated template result to /build/reproducible-path/pymatgen-2025.2.18+dfsg1/build/html/_static/language_data.js Writing evaluated template result to /build/reproducible-path/pymatgen-2025.2.18+dfsg1/build/html/_static/basic.css Writing evaluated template result to /build/reproducible-path/pymatgen-2025.2.18+dfsg1/build/html/_static/documentation_options.js Writing evaluated template result to /build/reproducible-path/pymatgen-2025.2.18+dfsg1/build/html/_static/js/versions.js copying static files: done copying extra files... copying extra files: done copying assets: done writing output... [ 2%] index writing output... [ 4%] modules writing output... [ 6%] pymatgen writing output... [ 8%] pymatgen.alchemy writing output... [ 10%] pymatgen.analysis writing output... [ 12%] pymatgen.analysis.chemenv writing output... [ 14%] pymatgen.analysis.chemenv.connectivity writing output... [ 16%] pymatgen.analysis.chemenv.coordination_environments writing output... [ 18%] pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files writing output... [ 20%] pymatgen.analysis.chemenv.utils writing output... [ 22%] pymatgen.analysis.diffraction writing output... [ 24%] pymatgen.analysis.elasticity writing output... [ 26%] pymatgen.analysis.ferroelectricity writing output... [ 28%] pymatgen.analysis.gb writing output... [ 30%] pymatgen.analysis.interfaces writing output... [ 32%] pymatgen.analysis.magnetism writing output... [ 34%] pymatgen.analysis.solar writing output... [ 36%] pymatgen.analysis.structure_prediction writing output... [ 38%] pymatgen.analysis.topological writing output... [ 40%] pymatgen.analysis.xas writing output... [ 42%] pymatgen.apps writing output... [ 44%] pymatgen.apps.battery writing output... [ 46%] pymatgen.apps.borg writing output... [ 48%] pymatgen.cli writing output... [ 50%] pymatgen.command_line writing output... [ 52%] pymatgen.core writing output... [ 54%] pymatgen.electronic_structure writing output... [ 56%] pymatgen.entries writing output... [ 58%] pymatgen.ext writing output... [ 60%] pymatgen.io writing output... [ 62%] pymatgen.io.abinit writing output... [ 64%] pymatgen.io.aims writing output... [ 66%] pymatgen.io.aims.sets writing output... [ 68%] pymatgen.io.cp2k writing output... [ 70%] pymatgen.io.exciting writing output... [ 72%] pymatgen.io.feff writing output... [ 74%] pymatgen.io.jdftx writing output... [ 76%] pymatgen.io.lammps writing output... [ 78%] pymatgen.io.lobster writing output... [ 80%] pymatgen.io.pwmat writing output... [ 82%] pymatgen.io.qchem writing output... [ 84%] pymatgen.io.vasp writing output... [ 86%] pymatgen.io.xtb writing output... [ 88%] pymatgen.optimization writing output... [ 90%] pymatgen.phonon writing output... [ 92%] pymatgen.symmetry writing output... [ 94%] pymatgen.transformations writing output... [ 96%] pymatgen.util writing output... [ 98%] pymatgen.util.testing writing output... [100%] pymatgen.vis /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos:1: WARNING: more than one target found for cross-reference 'Orbital': pymatgen.electronic_structure.core.Orbital, pymatgen.io.vasp.inputs.Orbital [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos:16: WARNING: more than one target found for cross-reference 'Orbital': pymatgen.electronic_structure.core.Orbital, pymatgen.io.vasp.inputs.Orbital [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos:1: WARNING: more than one target found for cross-reference 'Orbital': pymatgen.electronic_structure.core.Orbital, pymatgen.io.vasp.inputs.Orbital [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/electronic_structure/dos.py:docstring of pymatgen.electronic_structure.dos.LobsterCompleteDos:1: WARNING: more than one target found for cross-reference 'Orbital': pymatgen.electronic_structure.core.Orbital, pymatgen.io.vasp.inputs.Orbital [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.cp2k.rst:29: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.cp2k.rst:29: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.cp2k.rst:29: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.cp2k.rst:29: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.cp2k.rst:29: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.cp2k.rst:29: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.cp2k.rst:29: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.lobster.rst:29: WARNING: more than one target found for cross-reference 'Orbital': pymatgen.electronic_structure.core.Orbital, pymatgen.io.vasp.inputs.Orbital [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.KpointOptProps:1: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.KpointOptProps.kpoints:1: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Vasprun:129: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/outputs.py:docstring of pymatgen.io.vasp.outputs.Vasprun.get_band_structure:1: WARNING: more than one target found for cross-reference 'BandStructure': pymatgen.electronic_structure.bandstructure.BandStructure, pymatgen.io.cp2k.inputs.BandStructure [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.vasp.rst:45: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.vasp.rst:45: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/docs/apidoc/pymatgen.io.vasp.rst:45: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/cpython3_3.13_pymatgen/build/pymatgen/io/vasp/sets.py:docstring of pymatgen.io.vasp.sets.VaspInputSet.prev_kpoints:1: WARNING: more than one target found for cross-reference 'Kpoints': pymatgen.io.cp2k.inputs.Kpoints, pymatgen.io.vasp.inputs.Kpoints [ref.python] generating indices... genindex py-modindex done writing additional pages... search done dumping search index in English (code: en)... done dumping object inventory... done build succeeded, 940 warnings. The HTML pages are in build/html. make[1]: Leaving directory '/build/reproducible-path/pymatgen-2025.2.18+dfsg1' debian/rules override_dh_auto_test make[1]: Entering directory '/build/reproducible-path/pymatgen-2025.2.18+dfsg1' SKIP_TESTS=""; \ list_initialised=0; \ for t in test_matproj TestGenKpt TestHighSymmetryPoint test_from_multi_jobs_file test_from_string test_read_molecule test_read_nbo test_read_negative test_read_plots test_read_write_nbo7 test_all test_custom_smd_write test_sets test_CifWriter test_read_write test_init test_get_site_symmetries BSDOSPlotterTest test_cdft_dc_parsing test_get_structure_by_id test_babel_PC_with_RO_depth_0_vs_depth_10 test_fit; do \ if [ ${list_initialised} = 0 ]; then \ SKIP_TESTS=$t; \ list_initialised=1; \ else \ SKIP_TESTS="${SKIP_TESTS} or $t"; \ fi; \ done; \ if [ "x${SKIP_TESTS}" != "x" ]; then \ SKIP_TESTS="not ( ${SKIP_TESTS} )"; \ fi; \ echo "skipping tests: ${SKIP_TESTS}"; \ for py in `py3versions -sv`; do \ pybuilddir=`pybuild --pyver $py --print build_dir | awk '{print $3}'`; \ testdir=/build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python$py; \ cp -a $pybuilddir $testdir; \ cp -a tests $testdir; \ PMG_TEST_FILES_DIR=/usr/share/doc/pymatgen-test-files/examples/files \ PYTHONPATH=$testdir PATH=$pybuilddir/../scripts:$PATH \ python$py -m pytest -v --import-mode=prepend --color=no -k "${SKIP_TESTS}" $testdir; \ done skipping tests: not ( test_matproj or TestGenKpt or TestHighSymmetryPoint or test_from_multi_jobs_file or test_from_string or test_read_molecule or test_read_nbo or test_read_negative or test_read_plots or test_read_write_nbo7 or test_all or test_custom_smd_write or test_sets or test_CifWriter or test_read_write or test_init or test_get_site_symmetries or BSDOSPlotterTest or test_cdft_dc_parsing or test_get_structure_by_id or test_babel_PC_with_RO_depth_0_vs_depth_10 or test_fit ) ============================= test session starts ============================== platform linux -- Python 3.13.9, pytest-8.4.2, pluggy-1.6.0 rootdir: /build/reproducible-path/pymatgen-2025.2.18+dfsg1 configfile: pyproject.toml plugins: typeguard-4.4.4 collected 3114 items / 291 deselected / 8 skipped / 2823 selected .pybuild/test_python3.13/tests/alchemy/test_filters.py ....... 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[100%] ==================================== ERRORS ==================================== ____________________ ERROR at setup of test_header_n_atoms _____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________________ ERROR at setup of test_header_n_bands _____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError __________________ ERROR at setup of test_header_n_electrons ___________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________________ ERROR at setup of test_header_n_spins _____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _______________ ERROR at setup of test_header_initial_structure ________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________________ ERROR at setup of test_header_initial_lattice _________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _____________ ERROR at setup of test_header_electronic_temperature _____________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _____________________ ERROR at setup of test_header_is_md ______________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_header_is_relaxation __________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________________ ERROR at setup of test_header_n_k_points ___________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________________ ERROR at setup of test_header_k_point_weights _________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________________ ERROR at setup of test_header_k_points ____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_header_header_summary _________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________________ ERROR at setup of test_header_transfer_n_atoms ________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________________ ERROR at setup of test_header_transfer_n_bands ________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_header_transfer_n_electrons ______________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________________ ERROR at setup of test_header_transfer_n_spins ________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________ ERROR at setup of test_header_transfer_initial_lattice ____________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________ ERROR at setup of test_header_transfer_initial_structure ___________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________ ERROR at setup of test_header_transfer_electronic_temperature _________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_header_transfer_n_k_points _______________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________ ERROR at setup of test_header_transfer_k_point_weights ____________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _______________ ERROR at setup of test_header_transfer_k_points ________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________ ERROR at setup of test_default_calc_energy_raises_error ____________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_chunk_defaults_none[forces] ______________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _____________ ERROR at setup of test_chunk_defaults_none[stresses] _____________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_chunk_defaults_none[stress] ______________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________ ERROR at setup of test_chunk_defaults_none[free_energy] ____________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_chunk_defaults_none[n_iter] ______________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_chunk_defaults_none[magmom] ______________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _______________ ERROR at setup of test_chunk_defaults_none[E_f] ________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_chunk_defaults_none[dipole] ______________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________ ERROR at setup of test_chunk_defaults_none[mulliken_charges] _________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError __________ ERROR at setup of test_chunk_defaults_none[mulliken_spins] __________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________ ERROR at setup of test_chunk_defaults_none[hirshfeld_charges] _________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________ ERROR at setup of test_chunk_defaults_none[hirshfeld_volumes] _________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _____ ERROR at setup of test_chunk_defaults_none[hirshfeld_atomic_dipoles] _____ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________ ERROR at setup of test_chunk_defaults_none[hirshfeld_dipole] _________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _______________ ERROR at setup of test_default_calc_is_metallic ________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________________ ERROR at setup of test_default_calc_converged _________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________________ ERROR at setup of test_calc_structure _____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________________ ERROR at setup of test_calc_forces ______________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _____________________ ERROR at setup of test_calc_stresses _____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________________ ERROR at setup of test_calc_stress ______________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________________ ERROR at setup of test_calc_num_stress ____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________________ ERROR at setup of test_calc_free_energy ____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________________ ERROR at setup of test_calc_energy ______________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_calc_magnetic_moment __________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________________ ERROR at setup of test_calc_n_iter ______________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________________ ERROR at setup of test_calc_fermi_energy ___________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________________ ERROR at setup of test_calc_dipole ______________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________________ ERROR at setup of test_calc_is_metallic ____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________________ ERROR at setup of test_calc_converged _____________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_calc_mulliken_charges _________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError __________________ ERROR at setup of test_calc_mulliken_spins __________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________________ ERROR at setup of test_calc_hirshfeld_charges _________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________________ ERROR at setup of test_calc_hirshfeld_volumes _________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _____________ ERROR at setup of test_calc_hirshfeld_atomic_dipoles _____________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_calc_hirshfeld_dipole _________________ @pytest.fixture def header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/header_chunk.out.gz", mode="rt") as hc_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:107: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____ ERROR at setup of test_chunk_molecular_header_defaults_none[k_points] _____ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _ ERROR at setup of test_chunk_molecular_header_defaults_none[k_point_weights] _ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _ ERROR at setup of test_chunk_molecular_header_defaults_none[initial_lattice] _ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___ ERROR at setup of test_chunk_molecular_header_defaults_none[n_k_points] ____ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _______________ ERROR at setup of test_molecular_header_n_bands ________________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError __________ ERROR at setup of test_molecular_header_initial_structure ___________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_molecular_calc_atoms __________________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_molecular_calc_forces _________________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________ ERROR at setup of test_chunk_molecular_defaults_none[stresses] ________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________ ERROR at setup of test_chunk_molecular_defaults_none[stress] _________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________ ERROR at setup of test_chunk_molecular_defaults_none[magmom] _________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError __________ ERROR at setup of test_chunk_molecular_defaults_none[E_f] ___________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_molecular_calc_free_energy _______________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_molecular_calc_energy _________________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_molecular_calc_n_iter _________________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _________________ ERROR at setup of test_molecular_calc_dipole _________________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________ ERROR at setup of test_molecular_calc_is_metallic _______________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _______________ ERROR at setup of test_molecular_calc_converged ________________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________ ERROR at setup of test_molecular_calc_hirshfeld_charges ____________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________ ERROR at setup of test_molecular_calc_hirshfeld_volumes ____________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ________ ERROR at setup of test_molecular_calc_hirshfeld_atomic_dipoles ________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ____________ ERROR at setup of test_molecular_calc_hirshfeld_dipole ____________ @pytest.fixture def molecular_header_chunk(): > with gzip.open(f"{PARSER_FILE_DIR}/molecular_header_chunk.out.gz", mode="rt") as file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_parsers.py:447: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/parser_checks/molecular_header_chunk.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError =================================== FAILURES =================================== _________________________ TestMagmom.test_is_collinear _________________________ self = def test_is_collinear(self): magmoms = [ [0, 0, 0], [1, 1, 1], np.zeros((3, 3)), [[0, 0, 1], [0, 0, 1], [0, 0, 1]], [[0, 0, -1], [0, 0, 1], [0, 0, 1]], [[2, 2, 2], [-2, -2, -2], [2, 2, 2]], ] for magmom in magmoms: assert Magmom.are_collinear(magmom) ncl_magmoms = [[[0, 0, 1], [0, 0, 1], [1, 2, 3]]] > assert Magmom.are_collinear(ncl_magmoms) is False E assert np.False_ is False E + where np.False_ = ([[[0, 0, 1], [0, 0, 1], [1, 2, 3]]]) E + where = Magmom.are_collinear .pybuild/test_python3.13/tests/electronic_structure/test_core.py:101: AssertionError __________________________________ test_si_bs __________________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_si_bs0') def test_si_bs(tmp_path): parameters = { "species_dir": str(SPECIES_DIR / "light"), "k_grid": [8, 8, 8], } > comp_system(Si, parameters, "static-si-bs", tmp_path, REF_PATH, BandStructureSetGenerator) .pybuild/test_python3.13/tests/io/aims/sets/test_bs_generator.py:19: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ______________________________ test_si_bs_output _______________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_si_bs_output0') def test_si_bs_output(tmp_path): parameters = { "species_dir": str(SPECIES_DIR / "light"), "k_grid": [8, 8, 8], "output": ["json_log"], } > comp_system( Si, parameters, "static-si-bs-output", tmp_path, REF_PATH, BandStructureSetGenerator, ) .pybuild/test_python3.13/tests/io/aims/sets/test_bs_generator.py:28: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ______________________________ test_si_bs_density ______________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_si_bs_density0') def test_si_bs_density(tmp_path): parameters = { "species_dir": str(SPECIES_DIR / "light"), "k_grid": [8, 8, 8], "k_point_density": 40, } > comp_system( Si, parameters, "static-si-bs-density", tmp_path, REF_PATH, BandStructureSetGenerator, ) .pybuild/test_python3.13/tests/io/aims/sets/test_bs_generator.py:44: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError __________________________________ test_si_gw __________________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_si_gw0') def test_si_gw(tmp_path): parameters = { "species_dir": str(SPECIES_DIR / "light"), "k_grid": [2, 2, 2], "k_point_density": 10, } > comp_system(Si, parameters, "static-si-gw", tmp_path, REF_PATH, GWSetGenerator) .pybuild/test_python3.13/tests/io/aims/sets/test_gw_generator.py:20: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ________________________________ test_input_set ________________________________ def test_input_set(): Si = Structure( lattice=[[0.0, 2.715, 2.715], [2.715, 0.0, 2.715], [2.715, 2.715, 0.0]], species=["Si", "Si"], coords=[[0.0] * 3, [0.25] * 3], ) params_json = { "xc": "pbe", "species_dir": f"{SPECIES_DIR}/light", "k_grid": [2, 2, 2], } params_json_rel = { "xc": "pbe", "species_dir": f"{SPECIES_DIR}/light", "k_grid": [2, 2, 2], "relax_geometry": "trm 1e-3", } parameters = { "xc": "pbe", "species_dir": f"{SPECIES_DIR}/light", "k_grid": [2, 2, 2], } props = ("energy", "free_energy", "forces") > in_set = AimsInputSet(parameters, Si, props) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/sets/test_input_set.py:278: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError __________________________________ test_si_md __________________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_si_md0') def test_si_md(tmp_path): # default behaviour parameters = { "species_dir": str(SPECIES_DIR / "light"), "k_grid": [2, 2, 2], } test_name = "md-si" # First do the exceptions with pytest.raises(ValueError, match="Ensemble something not valid"): MDSetGenerator(ensemble="something").get_input_set(Si) with pytest.raises(ValueError, match="Type parrinello is not valid for nve ensemble"): MDSetGenerator(ensemble="nve", ensemble_specs={"type": "parrinello"}).get_input_set(Si) with pytest.raises(ValueError, match="Velocities must be initialized"): MDSetGenerator(ensemble="nve", init_velocities=False).get_input_set(Si) with pytest.raises(ValueError, match="Temperature must be set"): MDSetGenerator(ensemble="nve").get_input_set(Si) with pytest.raises(ValueError, match="Temperature must be set"): MDSetGenerator(ensemble="nvt").get_input_set(Si) with pytest.raises(ValueError, match="parameter is not defined"): MDSetGenerator(ensemble="nve", ensemble_specs={"type": "damped"}, temp=300).get_input_set(Si) # then do the actual input set generator = MDSetGenerator( ensemble="nvt", ensemble_specs={"type": "parrinello", "parameter": 0.4}, temp=300, time=10.0, time_step=0.002, user_params=parameters, ) > input_set = generator.get_input_set(Si) ^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/sets/test_md_generator.py:45: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ________________________________ test_relax_si _________________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_relax_si0') def test_relax_si(tmp_path): params = { "species_dir": "light", "k_grid": [2, 2, 2], } > comp_system(Si, params, "relax-si/", tmp_path, REF_PATH, RelaxSetGenerator) .pybuild/test_python3.13/tests/io/aims/sets/test_relax_generator.py:17: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ____________________________ test_relax_si_no_kgrid ____________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_relax_si_no_kgrid0') def test_relax_si_no_kgrid(tmp_path): params = {"species_dir": "light"} > comp_system(Si, params, "relax-no-kgrid-si", tmp_path, REF_PATH, RelaxSetGenerator) .pybuild/test_python3.13/tests/io/aims/sets/test_relax_generator.py:22: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ________________________________ test_relax_o2 _________________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_relax_o20') def test_relax_o2(tmp_path): params = {"species_dir": str(SPECIES_DIR / "light")} > comp_system(O2, params, "relax-o2", tmp_path, REF_PATH, RelaxSetGenerator) .pybuild/test_python3.13/tests/io/aims/sets/test_relax_generator.py:27: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'O' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for O in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/08_O_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/08_O_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ________________________________ test_static_si ________________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_si0') def test_static_si(tmp_path): parameters = { "species_dir": "light", "k_grid": [2, 2, 2], } > comp_system(Si, parameters, "static-si", tmp_path, REF_PATH, StaticSetGenerator) .pybuild/test_python3.13/tests/io/aims/sets/test_static_generator.py:16: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ____________________________ test_static_o2_charge _____________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_o2_charge0') def test_static_o2_charge(tmp_path): parameters = { "species_dir": "light", "k_grid": [2, 2, 2], } Si.set_charge(1) generator = StaticSetGenerator(parameters, use_structure_charge=True) > input_set = generator.get_input_set(Si) ^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/sets/test_static_generator.py:26: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ___________________________ test_static_si_no_kgrid ____________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_si_no_kgrid0') def test_static_si_no_kgrid(tmp_path): parameters = {"species_dir": "light"} Si_supercell = Si.make_supercell([1, 2, 3], in_place=False) for site in Si_supercell: # round site.coords to ignore floating point errors site.coords = [round(x, 15) for x in site.coords] > comp_system( Si_supercell, parameters, "static-no-kgrid-si", tmp_path, REF_PATH, StaticSetGenerator, ) .pybuild/test_python3.13/tests/io/aims/sets/test_static_generator.py:36: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ________________________________ test_static_o2 ________________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_o20') def test_static_o2(tmp_path): parameters = {"species_dir": "light"} > comp_system(O2, parameters, "static-o2", tmp_path, REF_PATH, StaticSetGenerator) .pybuild/test_python3.13/tests/io/aims/sets/test_static_generator.py:48: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:233: in get_input_set return AimsInputSet(parameters=parameters, structure=structure, properties=properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:63: in __init__ aims_control_in, aims_geometry_in = self.get_input_files() ^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:93: in get_input_files aims_control_in.get_content(structure=self._structure), ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:642: in get_content content += self.get_species_block(structure, basis_set, species_dir=species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:710: in get_species_block species_defaults = SpeciesDefaults.from_structure(structure, basis_set, species_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:923: in from_structure return SpeciesDefaults(sorted(labels), basis_set, species_dir=species_dir, elements=elements) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:887: in __init__ self._set_species() .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:901: in _set_species AimsSpeciesFile.from_element_and_basis_name(el, basis_set, species_dir=self.species_dir, label=label) _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'O' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for O in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/08_O_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/08_O_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError __________________________ test_static_from_relax_si ___________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_from_relax_si0') def test_static_from_relax_si(tmp_path): user_params = {"species_dir": str(SPECIES_DIR / "light")} > comp_system( Si, user_params, "static-from-prev-si", tmp_path, REF_PATH, StaticSetGenerator, properties=["energy", "forces", "stress"], prev_dir=f"{REF_PATH}/relax-si/", ) .pybuild/test_python3.13/tests/io/aims/sets/test_static_restart_from_relax_generator.py:16: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:223: in get_input_set prev_structure, prev_parameters, _ = self._read_previous(prev_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ prev_dir = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-si/' @staticmethod def _read_previous( prev_dir: PathLike | None = None, ) -> tuple[Structure | Molecule | None, dict[str, Any], dict[str, Any]]: """Read in previous results. Args: prev_dir (str or Path): The previous directory for the calculation """ prev_structure: Structure | Molecule | None = None prev_params = {} prev_results: dict[str, Any] = {} if prev_dir: # strip hostname from the directory (not good, works only with run_locally. # Should be checked with Fireworks, will not for sure work with # jobflow_remote) split_prev_dir = str(prev_dir).split(":")[-1] > with open(f"{split_prev_dir}/parameters.json", encoding="utf-8") as param_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-si//parameters.json' .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:253: FileNotFoundError ______________________ test_static_from_relax_si_no_kgrid ______________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_from_relax_si_no_k0') def test_static_from_relax_si_no_kgrid(tmp_path): user_params = {"species_dir": str(SPECIES_DIR / "light")} > comp_system( Si, user_params, "static-from-prev-no-kgrid-si", tmp_path, REF_PATH, StaticSetGenerator, properties=["energy", "forces", "stress"], prev_dir=f"{REF_PATH}/relax-no-kgrid-si/", ) .pybuild/test_python3.13/tests/io/aims/sets/test_static_restart_from_relax_generator.py:30: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:223: in get_input_set prev_structure, prev_parameters, _ = self._read_previous(prev_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ prev_dir = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-no-kgrid-si/' @staticmethod def _read_previous( prev_dir: PathLike | None = None, ) -> tuple[Structure | Molecule | None, dict[str, Any], dict[str, Any]]: """Read in previous results. Args: prev_dir (str or Path): The previous directory for the calculation """ prev_structure: Structure | Molecule | None = None prev_params = {} prev_results: dict[str, Any] = {} if prev_dir: # strip hostname from the directory (not good, works only with run_locally. # Should be checked with Fireworks, will not for sure work with # jobflow_remote) split_prev_dir = str(prev_dir).split(":")[-1] > with open(f"{split_prev_dir}/parameters.json", encoding="utf-8") as param_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-no-kgrid-si//parameters.json' .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:253: FileNotFoundError __________________ test_static_from_relax_default_species_dir __________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_from_relax_default0') def test_static_from_relax_default_species_dir(tmp_path): user_params = {"species_dir": str(SPECIES_DIR / "light")} > comp_system( Si, user_params, "static-from-prev-si", tmp_path, REF_PATH, StaticSetGenerator, properties=["energy", "forces", "stress"], prev_dir=f"{REF_PATH}/relax-si/", ) .pybuild/test_python3.13/tests/io/aims/sets/test_static_restart_from_relax_generator.py:44: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:223: in get_input_set prev_structure, prev_parameters, _ = self._read_previous(prev_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ prev_dir = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-si/' @staticmethod def _read_previous( prev_dir: PathLike | None = None, ) -> tuple[Structure | Molecule | None, dict[str, Any], dict[str, Any]]: """Read in previous results. Args: prev_dir (str or Path): The previous directory for the calculation """ prev_structure: Structure | Molecule | None = None prev_params = {} prev_results: dict[str, Any] = {} if prev_dir: # strip hostname from the directory (not good, works only with run_locally. # Should be checked with Fireworks, will not for sure work with # jobflow_remote) split_prev_dir = str(prev_dir).split(":")[-1] > with open(f"{split_prev_dir}/parameters.json", encoding="utf-8") as param_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-si//parameters.json' .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:253: FileNotFoundError __________________________ test_static_from_relax_o2 ___________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_from_relax_o20') def test_static_from_relax_o2(tmp_path): user_params = {"species_dir": str(SPECIES_DIR / "light")} > comp_system( O2, user_params, "static-from-prev-o2", tmp_path, REF_PATH, StaticSetGenerator, properties=["energy", "forces", "stress"], prev_dir=f"{REF_PATH}/relax-o2/", ) .pybuild/test_python3.13/tests/io/aims/sets/test_static_restart_from_relax_generator.py:58: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:223: in get_input_set prev_structure, prev_parameters, _ = self._read_previous(prev_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ prev_dir = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-o2/' @staticmethod def _read_previous( prev_dir: PathLike | None = None, ) -> tuple[Structure | Molecule | None, dict[str, Any], dict[str, Any]]: """Read in previous results. Args: prev_dir (str or Path): The previous directory for the calculation """ prev_structure: Structure | Molecule | None = None prev_params = {} prev_results: dict[str, Any] = {} if prev_dir: # strip hostname from the directory (not good, works only with run_locally. # Should be checked with Fireworks, will not for sure work with # jobflow_remote) split_prev_dir = str(prev_dir).split(":")[-1] > with open(f"{split_prev_dir}/parameters.json", encoding="utf-8") as param_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-o2//parameters.json' .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:253: FileNotFoundError ________________ test_static_from_relax_default_species_dir_o2 _________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_static_from_relax_default1') def test_static_from_relax_default_species_dir_o2(tmp_path): user_params = {"species_dir": str(SPECIES_DIR / "light")} > comp_system( O2, user_params, "static-from-prev-o2", tmp_path, REF_PATH, StaticSetGenerator, properties=["energy", "forces", "stress"], prev_dir=f"{REF_PATH}/relax-o2/", ) .pybuild/test_python3.13/tests/io/aims/sets/test_static_restart_from_relax_generator.py:72: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/tests/io/aims/conftest.py:134: in comp_system input_set = generator.get_input_set(structure, prev_dir, properties) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:223: in get_input_set prev_structure, prev_parameters, _ = self._read_previous(prev_dir) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ prev_dir = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-o2/' @staticmethod def _read_previous( prev_dir: PathLike | None = None, ) -> tuple[Structure | Molecule | None, dict[str, Any], dict[str, Any]]: """Read in previous results. Args: prev_dir (str or Path): The previous directory for the calculation """ prev_structure: Structure | Molecule | None = None prev_params = {} prev_results: dict[str, Any] = {} if prev_dir: # strip hostname from the directory (not good, works only with run_locally. # Should be checked with Fireworks, will not for sure work with # jobflow_remote) split_prev_dir = str(prev_dir).split(":")[-1] > with open(f"{split_prev_dir}/parameters.json", encoding="utf-8") as param_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/aims_input_generator_ref/relax-o2//parameters.json' .pybuild/test_python3.13/pymatgen/io/aims/sets/base.py:253: FileNotFoundError _______________________________ test_read_h2o_in _______________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_read_h2o_in0') def test_read_h2o_in(tmp_path: Path): > h2o = AimsGeometryIn.from_file(TEST_DIR / "geometry.in.h2o.gz") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_inputs.py:64: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:136: in from_file with zopen(filepath, mode="rt", encoding="utf-8") as in_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /usr/lib/python3/dist-packages/monty/io.py:102: in zopen return gzip.open(filename, mode, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = PosixPath('/usr/share/doc/pymatgen-test-files/examples/files/io/aims/input_files/geometry.in.h2o.gz') mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/input_files/geometry.in.h2o.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _____________________________ test_aims_control_in _____________________________ tmp_path = PosixPath('/tmp/pytest-of-pbuilder1/pytest-0/test_aims_control_in0') def test_aims_control_in(tmp_path: Path): parameters = { "cubes": [ AimsCube(type="eigenstate 1", points=[10, 10, 10]), AimsCube(type="total_density", points=[10, 10, 10]), ], "xc": "LDA", "smearing": ["fermi-dirac", 0.01], "vdw_correction_hirshfeld": True, "compute_forces": True, "relax_geometry": ["trm", "1e-3"], "batch_size_limit": 200, "species_dir": "light", } aims_control = AimsControlIn(parameters.copy()) for key, val in parameters.items(): assert aims_control[key] == val del aims_control["xc"] assert "xc" not in aims_control.parameters aims_control.parameters = parameters > h2o = AimsGeometryIn.from_file(TEST_DIR / "geometry.in.h2o.gz").structure ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_inputs.py:260: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:136: in from_file with zopen(filepath, mode="rt", encoding="utf-8") as in_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /usr/lib/python3/dist-packages/monty/io.py:102: in zopen return gzip.open(filename, mode, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = PosixPath('/usr/share/doc/pymatgen-test-files/examples/files/io/aims/input_files/geometry.in.h2o.gz') mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/input_files/geometry.in.h2o.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ______________________________ test_species_file _______________________________ monkeypatch = <_pytest.monkeypatch.MonkeyPatch object at 0x7f5e0a9f7690> def test_species_file(monkeypatch: pytest.MonkeyPatch): """Tests an AimsSpeciesFile class""" monkeypatch.setitem(SETTINGS, "AIMS_SPECIES_DIR", str(TEST_DIR.parent / "species_directory")) > species_file = AimsSpeciesFile.from_element_and_basis_name("Si", "light", label="Si_surface") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_inputs.py:291: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ cls = , element = 'Si' basis = 'light' @classmethod def from_element_and_basis_name( cls, element: str, basis: str, *, species_dir: str | Path | None = None, label: str | None = None, ) -> Self: """Initialize from element and basis names. Args: element (str): the element name (not to confuse with the species) basis (str): the directory in which the species' defaults file is located relative to the root `species_defaults` (or `species_defaults/defaults_2020`) directory.`. label (str): A string representing the name of species. If not specified, then equal to element Returns: AimsSpeciesFile """ # check if element is in the Periodic Table (+ Emptium) if element != "Emptium": if not hasattr(Element, element): raise ValueError(f"{element} is not a valid element name.") el_obj = Element(element) species_file_name = f"{el_obj.Z:02}_{element}_default" else: species_file_name = "00_Emptium_default" aims_species_dir = species_dir or SETTINGS.get("AIMS_SPECIES_DIR") if aims_species_dir is None: raise ValueError( "No AIMS_SPECIES_DIR variable found in the config file. " "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` " "folder in FHIaims/ directory." ) paths_to_try = [ (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(), (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(), ] for path in paths_to_try: path = zpath(path) if os.path.isfile(path): return cls.from_file(path, label) > raise RuntimeError( f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}" ) E RuntimeError: Can't find the species' defaults file for Si in light basis set. Paths tried: ['/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/light/14_Si_default', '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/species_directory/defaults_2020/light/14_Si_default'] .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:816: RuntimeError ____________________________ test_species_defaults _____________________________ monkeypatch = <_pytest.monkeypatch.MonkeyPatch object at 0x7f5e0a9f7e70> def test_species_defaults(monkeypatch: pytest.MonkeyPatch): """Tests an AimsSpeciesDefaults class""" monkeypatch.setitem(SETTINGS, "AIMS_SPECIES_DIR", str(TEST_DIR.parent / "species_directory")) > si = AimsGeometryIn.from_file(TEST_DIR / "geometry.in.si.gz").structure ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_inputs.py:299: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/inputs.py:136: in from_file with zopen(filepath, mode="rt", encoding="utf-8") as in_file: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /usr/lib/python3/dist-packages/monty/io.py:102: in zopen return gzip.open(filename, mode, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = PosixPath('/usr/share/doc/pymatgen-test-files/examples/files/io/aims/input_files/geometry.in.si.gz') mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/input_files/geometry.in.si.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError _____________________________ test_aims_output_si ______________________________ def test_aims_output_si(): > si = AimsOutput.from_outfile(f"{OUT_FILE_DIR}/si.out.gz") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_outputs.py:30: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/outputs.py:77: in from_outfile metadata, structure_summary = read_aims_header_info(outfile) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/si.out.gz' def read_aims_header_info( filename: str | Path, ) -> tuple[dict[str, None | list[str] | str], dict[str, Any]]: """Read the FHI-aims header information. Args: filename(str or Path): The file to read Returns: The metadata for the header of the aims calculation """ content = None for path in [Path(filename), Path(f"{filename}.gz")]: if not path.exists(): continue if path.suffix == ".gz": with gzip.open(filename, mode="rt") as file: content = file.read() else: with open(filename, encoding="utf-8") as file: content = file.read() if content is None: > raise FileNotFoundError(f"The requested output file {filename} does not exist.") E FileNotFoundError: The requested output file /usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/si.out.gz does not exist. .pybuild/test_python3.13/pymatgen/io/aims/parsers.py:1140: FileNotFoundError _____________________________ test_aims_output_h2o _____________________________ def test_aims_output_h2o(): > h2o = AimsOutput.from_outfile(f"{OUT_FILE_DIR}/h2o.out.gz") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_outputs.py:43: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/outputs.py:77: in from_outfile metadata, structure_summary = read_aims_header_info(outfile) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/h2o.out.gz' def read_aims_header_info( filename: str | Path, ) -> tuple[dict[str, None | list[str] | str], dict[str, Any]]: """Read the FHI-aims header information. Args: filename(str or Path): The file to read Returns: The metadata for the header of the aims calculation """ content = None for path in [Path(filename), Path(f"{filename}.gz")]: if not path.exists(): continue if path.suffix == ".gz": with gzip.open(filename, mode="rt") as file: content = file.read() else: with open(filename, encoding="utf-8") as file: content = file.read() if content is None: > raise FileNotFoundError(f"The requested output file {filename} does not exist.") E FileNotFoundError: The requested output file /usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/h2o.out.gz does not exist. .pybuild/test_python3.13/pymatgen/io/aims/parsers.py:1140: FileNotFoundError ___________________________ test_aims_output_si_str ____________________________ def test_aims_output_si_str(): > with gzip.open(f"{OUT_FILE_DIR}/si.out.gz", mode="rt") as si_out: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_outputs.py:56: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/si.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/si.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________________________ test_aims_output_h2o_str ___________________________ def test_aims_output_h2o_str(): > with gzip.open(f"{OUT_FILE_DIR}/h2o.out.gz", mode="rt") as h2o_out: ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_outputs.py:71: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /usr/lib/python3.13/gzip.py:66: in open binary_file = GzipFile(filename, gz_mode, compresslevel) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/h2o.out.gz' mode = 'rb', compresslevel = 9, fileobj = None, mtime = None def __init__(self, filename=None, mode=None, compresslevel=_COMPRESS_LEVEL_BEST, fileobj=None, mtime=None): """Constructor for the GzipFile class. At least one of fileobj and filename must be given a non-trivial value. The new class instance is based on fileobj, which can be a regular file, an io.BytesIO object, or any other object which simulates a file. It defaults to None, in which case filename is opened to provide a file object. When fileobj is not None, the filename argument is only used to be included in the gzip file header, which may include the original filename of the uncompressed file. It defaults to the filename of fileobj, if discernible; otherwise, it defaults to the empty string, and in this case the original filename is not included in the header. The mode argument can be any of 'r', 'rb', 'a', 'ab', 'w', 'wb', 'x', or 'xb' depending on whether the file will be read or written. The default is the mode of fileobj if discernible; otherwise, the default is 'rb'. A mode of 'r' is equivalent to one of 'rb', and similarly for 'w' and 'wb', 'a' and 'ab', and 'x' and 'xb'. The compresslevel argument is an integer from 0 to 9 controlling the level of compression; 1 is fastest and produces the least compression, and 9 is slowest and produces the most compression. 0 is no compression at all. The default is 9. The optional mtime argument is the timestamp requested by gzip. The time is in Unix format, i.e., seconds since 00:00:00 UTC, January 1, 1970. If mtime is omitted or None, the current time is used. Use mtime = 0 to generate a compressed stream that does not depend on creation time. """ if mode and ('t' in mode or 'U' in mode): raise ValueError("Invalid mode: {!r}".format(mode)) if mode and 'b' not in mode: mode += 'b' try: if fileobj is None: > fileobj = self.myfileobj = builtins.open(filename, mode or 'rb') ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ E FileNotFoundError: [Errno 2] No such file or directory: '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/h2o.out.gz' /usr/lib/python3.13/gzip.py:203: FileNotFoundError ___________________________ test_aims_output_si_dict ___________________________ def test_aims_output_si_dict(): > si = AimsOutput.from_outfile(f"{OUT_FILE_DIR}/si.out.gz") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_outputs.py:86: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/outputs.py:77: in from_outfile metadata, structure_summary = read_aims_header_info(outfile) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/si.out.gz' def read_aims_header_info( filename: str | Path, ) -> tuple[dict[str, None | list[str] | str], dict[str, Any]]: """Read the FHI-aims header information. Args: filename(str or Path): The file to read Returns: The metadata for the header of the aims calculation """ content = None for path in [Path(filename), Path(f"{filename}.gz")]: if not path.exists(): continue if path.suffix == ".gz": with gzip.open(filename, mode="rt") as file: content = file.read() else: with open(filename, encoding="utf-8") as file: content = file.read() if content is None: > raise FileNotFoundError(f"The requested output file {filename} does not exist.") E FileNotFoundError: The requested output file /usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/si.out.gz does not exist. .pybuild/test_python3.13/pymatgen/io/aims/parsers.py:1140: FileNotFoundError __________________________ test_aims_output_h2o_dict ___________________________ def test_aims_output_h2o_dict(): > h2o = AimsOutput.from_outfile(f"{OUT_FILE_DIR}/h2o.out.gz") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/aims/test_outputs.py:101: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/aims/outputs.py:77: in from_outfile metadata, structure_summary = read_aims_header_info(outfile) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ filename = '/usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/h2o.out.gz' def read_aims_header_info( filename: str | Path, ) -> tuple[dict[str, None | list[str] | str], dict[str, Any]]: """Read the FHI-aims header information. Args: filename(str or Path): The file to read Returns: The metadata for the header of the aims calculation """ content = None for path in [Path(filename), Path(f"{filename}.gz")]: if not path.exists(): continue if path.suffix == ".gz": with gzip.open(filename, mode="rt") as file: content = file.read() else: with open(filename, encoding="utf-8") as file: content = file.read() if content is None: > raise FileNotFoundError(f"The requested output file {filename} does not exist.") E FileNotFoundError: The requested output file /usr/share/doc/pymatgen-test-files/examples/files/io/aims/output_files/h2o.out.gz does not exist. .pybuild/test_python3.13/pymatgen/io/aims/parsers.py:1140: FileNotFoundError ______________________ TestCp2kInput.test_basic_keywords _______________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError ______________________ TestCp2kInput.test_basic_sections _______________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError __________________________ TestCp2kInput.test_ci_file __________________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError __________________________ TestCp2kInput.test_coords ___________________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError ___________________________ TestCp2kInput.test_kind ____________________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError ___________________________ TestCp2kInput.test_mongo ___________________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError _________________________ TestCp2kInput.test_odd_file __________________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError _______________________ TestCp2kInput.test_preprocessor ________________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError _______________________ TestCp2kInput.test_section_list ________________________ self = def setUp(self): > self.ci = Cp2kInput.from_file(f"{TEST_DIR}/cp2k.inp") ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/cp2k/test_inputs.py:174: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError ___________________________ TestCp2kOutput.test_band ___________________________ self = def setUp(self): > self.out = Cp2kOutput(f"{TEST_DIR}/cp2k.out", auto_load=True) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/cp2k/test_outputs.py:17: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:67: in __init__ self.parse_input() .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:567: in parse_input self.input = Cp2kInput.from_file(os.path.join(self.dir, input_filename + ext)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError ___________________________ TestCp2kOutput.test_chi ____________________________ self = def setUp(self): > self.out = Cp2kOutput(f"{TEST_DIR}/cp2k.out", auto_load=True) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/cp2k/test_outputs.py:17: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:67: in __init__ self.parse_input() .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:567: in parse_input self.input = Cp2kInput.from_file(os.path.join(self.dir, input_filename + ext)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError ___________________________ TestCp2kOutput.test_dos ____________________________ self = def setUp(self): > self.out = Cp2kOutput(f"{TEST_DIR}/cp2k.out", auto_load=True) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/cp2k/test_outputs.py:17: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:67: in __init__ self.parse_input() .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:567: in parse_input self.input = Cp2kInput.from_file(os.path.join(self.dir, input_filename + ext)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError __________________________ TestCp2kOutput.test_files ___________________________ self = def setUp(self): > self.out = Cp2kOutput(f"{TEST_DIR}/cp2k.out", auto_load=True) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/cp2k/test_outputs.py:17: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:67: in __init__ self.parse_input() .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:567: in parse_input self.input = Cp2kInput.from_file(os.path.join(self.dir, input_filename + ext)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError _________________________ TestCp2kOutput.test_gtensor __________________________ self = def setUp(self): > self.out = Cp2kOutput(f"{TEST_DIR}/cp2k.out", auto_load=True) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/cp2k/test_outputs.py:17: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:67: in __init__ self.parse_input() .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:567: in parse_input self.input = Cp2kInput.from_file(os.path.join(self.dir, input_filename + ext)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError ________________________ TestCp2kOutput.test_hyperfine _________________________ self = def setUp(self): > self.out = Cp2kOutput(f"{TEST_DIR}/cp2k.out", auto_load=True) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/cp2k/test_outputs.py:17: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:67: in __init__ self.parse_input() .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:567: in parse_input self.input = Cp2kInput.from_file(os.path.join(self.dir, input_filename + ext)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError _________________________ TestCp2kOutput.test_run_info _________________________ self = def setUp(self): > self.out = Cp2kOutput(f"{TEST_DIR}/cp2k.out", auto_load=True) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/tests/io/cp2k/test_outputs.py:17: _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:67: in __init__ self.parse_input() .pybuild/test_python3.13/pymatgen/io/cp2k/outputs.py:567: in parse_input self.input = Cp2kInput.from_file(os.path.join(self.dir, input_filename + ext)) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:697: in from_file return cls.from_str(txt) ^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:706: in from_str return cls.from_lines(lines) ^^^^^^^^^^^^^^^^^^^^^ .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:712: in from_lines Cp2kInput._from_lines(cp2k_input, lines) .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:740: in _from_lines if tmp := self.by_path(current).get_section(sec.alias or sec.name): ^^^^^^^^^^^^^^^^^^^^^ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ self = path = 'CP2K_INPUT/FORCE_EVAL/SUBSYS ! "/" used to break input file parser in Section start line' def by_path(self, path: str): """ Access a sub-section using a path. Used by the file parser. Args: path (str): Path to section of form 'SUBSECTION1/SUBSECTION2/SUBSECTION_OF_INTEREST' """ path_parts = path.split("/") if path_parts[0].upper() == self.name.upper(): path_parts = path_parts[1:] sec_str = self for pth in path_parts: > sec_str = sec_str.get_section(pth) ^^^^^^^^^^^^^^^^^^^ E AttributeError: 'NoneType' object has no attribute 'get_section' .pybuild/test_python3.13/pymatgen/io/cp2k/inputs.py:538: AttributeError =============================== warnings summary =============================== .pybuild/test_python3.13/tests/analysis/chemenv/utils/test_func_utils.py::TestFuncUtils::test_csm_infinite_ratio_function /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/chemenv/utils/math_utils.py:333: RuntimeWarning: divide by zero encountered in scalar divide return np.where(np.isclose(xx, 0.0), aa * float("inf"), aa * np.power(xx - 1.0, 2) / xx) .pybuild/test_python3.13/tests/analysis/chemenv/utils/test_func_utils.py::TestFuncUtils::test_csm_infinite_ratio_function /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/chemenv/utils/math_utils.py:351: RuntimeWarning: divide by zero encountered in scalar divide aa * np.power(xx - 1.0, 2) / xx**2.0, .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 96974 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 4 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 8 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 16 warnings .pybuild/test_python3.13/tests/analysis/test_piezo.py: 8 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 468 warnings /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/core/tensors.py:364: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 48487 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 2 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 4 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 8 warnings .pybuild/test_python3.13/tests/analysis/test_piezo.py: 4 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 234 warnings /usr/lib/python3/dist-packages/numpy/_core/_methods.py:63: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 5280 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 171 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 3 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_coherent_interface.py: 360 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 1776 warnings .pybuild/test_python3.13/tests/analysis/test_nmr.py: 15 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 215 warnings /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/core/tensors.py:287: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 14329 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 363 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 31 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_coherent_interface.py: 1272 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 7104 warnings .pybuild/test_python3.13/tests/analysis/test_nmr.py: 10 warnings .pybuild/test_python3.13/tests/analysis/test_piezo.py: 63 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 10977 warnings /usr/lib/python3/dist-packages/numpy/_core/numeric.py:2496: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 1788 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 36 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 2 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_coherent_interface.py: 159 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 888 warnings .pybuild/test_python3.13/tests/analysis/test_piezo.py: 6 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 1369 warnings /usr/lib/python3/dist-packages/numpy/_core/numeric.py:2497: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 1793 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 51 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 5 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_coherent_interface.py: 159 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 888 warnings .pybuild/test_python3.13/tests/analysis/test_nmr.py: 2 warnings .pybuild/test_python3.13/tests/analysis/test_piezo.py: 9 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 1374 warnings /usr/lib/python3/dist-packages/numpy/_core/numeric.py:2498: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 1910 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 108 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 17 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_coherent_interface.py: 159 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 888 warnings .pybuild/test_python3.13/tests/analysis/test_nmr.py: 16 warnings .pybuild/test_python3.13/tests/analysis/test_piezo.py: 18 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 1629 warnings /usr/lib/python3/dist-packages/numpy/_core/_methods.py:72: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 52 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 40 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_coherent_interface.py: 162 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 592 warnings /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/elasticity/strain.py:196: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 5 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 296 warnings /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/elasticity/elastic.py:92: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 5 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_coherent_interface.py: 81 warnings .pybuild/test_python3.13/tests/analysis/interfaces/test_substrate_analyzer.py: 592 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 1 warning /usr/lib/python3/dist-packages/numpy/_core/_methods.py:51: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 1174 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 54 warnings /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/core/tensors.py:110: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py::TestElasticTensor::test_from_independent_strains /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py:228: UserWarning: Extra strain states in strain-stress pairs are neglected in independent strain fitting .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 12 warnings /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/elasticity/elastic.py:482: UserWarning: Tensor is not symmetric, information may be lost in Voigt conversion. .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 30 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 18 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 4 warnings .pybuild/test_python3.13/tests/analysis/test_nmr.py: 4 warnings .pybuild/test_python3.13/tests/analysis/test_piezo.py: 3 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 84 warnings /usr/lib/python3/dist-packages/numpy/testing/_private/utils.py:767: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py: 28 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_strain.py: 4 warnings .pybuild/test_python3.13/tests/analysis/elasticity/test_stress.py: 1 warning .pybuild/test_python3.13/tests/analysis/test_nmr.py: 2 warnings .pybuild/test_python3.13/tests/core/test_tensors.py: 84 warnings /usr/lib/python3/dist-packages/numpy/testing/_private/utils.py:768: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. 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(Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/test_piezo_sensitivity.py: 98 warnings /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/piezo_sensitivity.py:244: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/analysis/test_pourbaix_diagram.py: 40 warnings /usr/lib/python3.13/multiprocessing/popen_fork.py:67: DeprecationWarning: This process (pid=975660) is multi-threaded, use of fork() may lead to deadlocks in the child. .pybuild/test_python3.13/tests/analysis/test_quasirrho.py::TestQuasiRRHO::test_extreme_temperature_and_pressure /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/quasirrho.py:243: RuntimeWarning: overflow encountered in exp .pybuild/test_python3.13/tests/analysis/test_quasirrho.py::TestQuasiRRHO::test_extreme_temperature_and_pressure /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/quasirrho.py:244: RuntimeWarning: overflow encountered in exp .pybuild/test_python3.13/tests/analysis/test_reaction_calculator.py::TestComputedReaction::test_calculated_reaction_energy_uncertainty /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/analysis/reaction_calculator.py:493: FutureWarning: AffineScalarFunc.__lt__() is deprecated. It will be removed in a future release. .pybuild/test_python3.13/tests/core/test_structure.py::TestStructure::test_rotate_sites /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/core/structure.py:4699: RuntimeWarning: invalid value encountered in divide .pybuild/test_python3.13/tests/core/test_tensors.py: 18 warnings /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/core/test_tensors.py:207: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_convert_to_ieee /usr/lib/python3/dist-packages/numpy/_core/_methods.py:43: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_round /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/core/test_tensors.py:376: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensor::test_round /usr/lib/python3/dist-packages/numpy/_core/fromnumeric.py:48: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/core/test_tensors.py::TestTensorCollection::test_list_based_functions /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/core/test_tensors.py:409: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/core/test_tensors.py::TestSquareTensor::test_get_scaled /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/core/tensors.py:1003: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/core/test_tensors.py::TestSquareTensor::test_properties .pybuild/test_python3.13/tests/core/test_tensors.py::TestSquareTensor::test_properties /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/core/test_tensors.py:524: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/core/test_tensors.py::TestSquareTensor::test_refine_rotation /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/core/test_tensors.py:556: DeprecationWarning: __array_wrap__ must accept context and return_scalar arguments (positionally) in the future. (Deprecated NumPy 2.0) .pybuild/test_python3.13/tests/electronic_structure/test_bandstructure.py::TestLobsterBandStructureSymmLine::test_proj_bandstructure_plot /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/electronic_structure/plotter.py:1119: RuntimeWarning: More than 20 figures have been opened. Figures created through the pyplot interface (`matplotlib.pyplot.figure`) are retained until explicitly closed and may consume too much memory. (To control this warning, see the rcParam `figure.max_open_warning`). Consider using `matplotlib.pyplot.close()`. .pybuild/test_python3.13/tests/electronic_structure/test_dos.py::TestFermiDos::test_doping_fermi /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/electronic_structure/dos.py:527: RuntimeWarning: divide by zero encountered in divide .pybuild/test_python3.13/tests/entries/test_compatibility.py::TestMaterialsProjectCompatibility::test_parallel_process_entries .pybuild/test_python3.13/tests/entries/test_compatibility.py::TestMaterialsProjectCompatibility::test_parallel_process_entries .pybuild/test_python3.13/tests/entries/test_compatibility.py::TestMaterialsProjectCompatibility::test_parallel_process_entries /usr/lib/python3/dist-packages/joblib/externals/loky/backend/fork_exec.py:38: DeprecationWarning: This process (pid=975660) is multi-threaded, use of fork() may lead to deadlocks in the child. .pybuild/test_python3.13/tests/io/lammps/test_data.py::TestLammpsData::test_get_str .pybuild/test_python3.13/tests/io/lammps/test_data.py::TestLammpsData::test_write_file .pybuild/test_python3.13/tests/io/lammps/test_data.py::TestLammpsData::test_write_file .pybuild/test_python3.13/tests/io/lammps/test_data.py::TestCombinedData::test_as_lammpsdata .pybuild/test_python3.13/tests/io/lammps/test_data.py::TestCombinedData::test_get_str /usr/lib/python3/dist-packages/numpy/_core/fromnumeric.py:57: FutureWarning: 'DataFrame.swapaxes' is deprecated and will be removed in a future version. Please use 'DataFrame.transpose' instead. .pybuild/test_python3.13/tests/io/test_cif.py::TestCifIO::test_cif_writer_write_file /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/cif.py:1767: FutureWarning: We strongly discourage using implicit binary/text `mode`, and this would not be allowed after 2025-06-01. I.e. you should pass t/b in `mode`. .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestVasprun::test_dfpt_ionic /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/vasp/test_outputs.py:366: UnconvergedVASPWarning: /usr/share/doc/pymatgen-test-files/examples/files/io/vasp/outputs/vasprun.dfpt.ionic.xml.gz is an unconverged VASP run. Electronic convergence reached: True. Ionic convergence reached: False. .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestVasprun::test_dfpt_unconverged /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/vasp/test_outputs.py:373: UnconvergedVASPWarning: /usr/share/doc/pymatgen-test-files/examples/files/io/vasp/outputs/vasprun.dfpt.unconverged.xml.gz is an unconverged VASP run. Electronic convergence reached: False. Ionic convergence reached: True. .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestVasprun::test_runtype /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/vasp/test_outputs.py:159: UnconvergedVASPWarning: /usr/share/doc/pymatgen-test-files/examples/files/io/vasp/outputs/vasprun.hse06.xml.gz is an unconverged VASP run. Electronic convergence reached: False. Ionic convergence reached: True. .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestVasprun::test_runtype /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/vasp/test_outputs.py:165: UnconvergedVASPWarning: /usr/share/doc/pymatgen-test-files/examples/files/io/vasp/outputs/vasprun.dfpt.ionic.xml.gz is an unconverged VASP run. Electronic convergence reached: True. Ionic convergence reached: False. .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestVasprun::test_standard /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/vasp/test_outputs.py:238: RuntimeWarning: invalid value encountered in divide .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestVasprun::test_standard /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/vasp/test_outputs.py:243: RuntimeWarning: invalid value encountered in divide .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestVasprun::test_standard /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/vasp/test_outputs.py:248: RuntimeWarning: invalid value encountered in divide .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestVasprun::test_standard /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/tests/io/vasp/test_outputs.py:256: RuntimeWarning: invalid value encountered in divide .pybuild/test_python3.13/tests/io/vasp/test_outputs.py::TestWavecar::test_standard /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/io/vasp/outputs.py:5008: RuntimeWarning: invalid value encountered in cast .pybuild/test_python3.13/tests/phonon/test_plotter.py::TestPhononBSPlotter::test_proj_plot /build/reproducible-path/pymatgen-2025.2.18+dfsg1/.pybuild/test_python3.13/pymatgen/phonon/plotter.py:514: RuntimeWarning: More than 20 figures have been opened. Figures created through the pyplot interface (`matplotlib.pyplot.figure`) are retained until explicitly closed and may consume too much memory. (To control this warning, see the rcParam `figure.max_open_warning`). Consider using `matplotlib.pyplot.close()`. -- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html ============================= slowest 30 durations ============================= 249.91s call .pybuild/test_python3.13/tests/io/test_babel.py::TestBabelMolAdaptor::test_rotor_search_rrs 43.14s call .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py::TestCubicSupercellTransformation::test_apply_transformation_orthorhombic_supercell 36.41s call .pybuild/test_python3.13/tests/electronic_structure/test_plotter.py::TestBSPlotterProjected::test_methods 24.78s call .pybuild/test_python3.13/tests/symmetry/test_kpath_lm.py::TestKPathLatimerMunro::test_kpath_generation 22.54s call .pybuild/test_python3.13/tests/io/test_babel.py::TestBabelMolAdaptor::test_confab_conformers 21.82s call .pybuild/test_python3.13/tests/analysis/test_fragmenter.py::TestFragmentMolecule::test_pc_then_ec_depth_10 18.57s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_plot 16.70s call .pybuild/test_python3.13/tests/core/test_surface.py::TestSlab::test_symmetrization 14.54s call .pybuild/test_python3.13/tests/io/vasp/test_optics.py::TestVasprun::test_optics 14.16s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_as_from_dict 14.10s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_tdos 13.75s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_average_gruneisen 13.43s call .pybuild/test_python3.13/tests/io/test_phonopy.py::TestGruneisen::test_gruneisen_parameter 13.30s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_phdos 13.28s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_acoustic_debye_temp 13.27s call .pybuild/test_python3.13/tests/core/test_surface.py::TestSlabGenerator::test_non_stoichiometric_symmetrized_slab 13.22s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_multi 13.21s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_frequencies 13.19s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_debye_temp_phonopy 13.12s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_gruneisen 13.10s call .pybuild/test_python3.13/tests/io/qchem/test_outputs.py::TestQCOutput::test_nbo_hyperbonds 12.63s call .pybuild/test_python3.13/tests/phonon/test_gruneisen.py::TestGruneisenParameter::test_thermal_conductivity_slack 12.57s call .pybuild/test_python3.13/tests/analysis/elasticity/test_elastic.py::TestElasticTensorExpansion::test_get_yield_stress 12.08s call .pybuild/test_python3.13/tests/analysis/test_structure_analyzer.py::TestMiscFunction::test_average_coordination_number 11.96s call .pybuild/test_python3.13/tests/io/lobster/test_inputs.py::TestLobsterin::test_standard_with_energy_range_from_vasprun 11.63s call .pybuild/test_python3.13/tests/io/test_packmol.py::TestPackmolSet::test_chdir_behavior 10.30s call .pybuild/test_python3.13/tests/symmetry/test_kpath_sc.py::TestBandStructureSC::test_kpath_generation 10.29s call .pybuild/test_python3.13/tests/symmetry/test_groups.py::TestSpaceGroup::test_order_symm_ops 9.38s call .pybuild/test_python3.13/tests/core/test_surface.py::TestSlab::test_get_symmetric_sites 9.21s call .pybuild/test_python3.13/tests/io/lobster/test_lobsterenv.py::TestLobsterNeighbors::test_get_info_cohps_to_neighbors =========================== short test summary info ============================ SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap2.py:27: No boltztrap2 SKIPPED [1] 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This is also the case in a PR. SKIPPED [1] .pybuild/test_python3.13/tests/core/test_structure.py:1906: chgnet is not built against NumPy 2.0 SKIPPED [1] .pybuild/test_python3.13/tests/core/test_structure.py:2015: TODO: #3958 wait for matgl resolve of torch dependency SKIPPED [1] .pybuild/test_python3.13/tests/core/test_structure.py:2026: TODO: #3958 wait for matgl resolve of torch dependency SKIPPED [1] .pybuild/test_python3.13/tests/core/test_structure.py:2035: TODO: #3958 wait for matgl resolve of torch dependency SKIPPED [1] .pybuild/test_python3.13/tests/core/test_structure.py:2668: could not import 'tblite': No module named 'tblite' SKIPPED [1] .pybuild/test_python3.13/tests/core/test_structure.py:2676: Pytorch and TBLite clash. https://github.com/materialsproject/pymatgen/pull/3060 SKIPPED [1] .pybuild/test_python3.13/tests/core/test_surface.py:700: This test relies on neighbor orders and is hard coded. Disable temporarily SKIPPED [1] .pybuild/test_python3.13/tests/core/test_xcfunc.py:56: TODO: SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:254: No x_trans. SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:221: No x_trans. SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:241: No x_trans. SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:169: No x_trans. SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:199: No x_trans. SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:232: No x_trans. SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:101: No FDINT SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:123: No x_trans. SKIPPED [1] .pybuild/test_python3.13/tests/electronic_structure/test_boltztrap.py:203: No x_trans. 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SKIPPED [1] .pybuild/test_python3.13/tests/ext/test_optimade.py:40: MP OPTIMADE is down. SKIPPED [1] .pybuild/test_python3.13/tests/ext/test_optimade.py:93: OPTIMADE providers list is down. SKIPPED [1] .pybuild/test_python3.13/tests/io/exciting/test_inputs.py:137: inconsistent data SKIPPED [1] .pybuild/test_python3.13/tests/io/test_cif.py:322: non-free PF*.cif test files are not available SKIPPED [1] .pybuild/test_python3.13/tests/io/test_jarvis.py:12: JARVIS-tools not loaded. SKIPPED [1] .pybuild/test_python3.13/tests/io/test_jarvis.py:20: JARVIS-tools not loaded. SKIPPED [1] .pybuild/test_python3.13/tests/io/vasp/test_help.py:19: www.vasp.at is down SKIPPED [1] .pybuild/test_python3.13/tests/io/vasp/test_help.py:28: www.vasp.at is down SKIPPED [1] .pybuild/test_python3.13/tests/io/vasp/test_help.py:34: www.vasp.at is down SKIPPED [1] .pybuild/test_python3.13/tests/io/vasp/test_inputs.py:1717: TODO: need someone to fix this SKIPPED [1] .pybuild/test_python3.13/tests/symmetry/test_kpaths.py:21: No seek path present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:97: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:158: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:188: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:207: enum_lib not present. 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SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:540: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:549: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:607: mcsqs not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:617: mcsqs not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:638: mcsqs not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:670: icet not installed. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:656: icet not installed. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:681: icet not installed. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_advanced_transformations.py:874: hiphive not present SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_site_transformations.py:214: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_standard_transformations.py:238: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_standard_transformations.py:255: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_standard_transformations.py:273: enum_lib not present. SKIPPED [1] .pybuild/test_python3.13/tests/transformations/test_standard_transformations.py:279: enum_lib not present. = 45 failed, 2552 passed, 153 skipped, 291 deselected, 296997 warnings, 81 errors in 1413.58s (0:23:33) = ..tot conformations = 3 ..tot confs tested = 3 ..below energy threshold = 3 make[1]: *** [debian/rules:115: override_dh_auto_test] Error 1 make[1]: Leaving directory '/build/reproducible-path/pymatgen-2025.2.18+dfsg1' make: *** [debian/rules:100: binary] Error 2 dpkg-buildpackage: error: debian/rules binary subprocess returned exit status 2 I: copying local configuration E: Failed autobuilding of package I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env I: removing directory /srv/workspace/pbuilder/851594 and its subdirectories Fri Nov 21 03:06:12 UTC 2025 W: No second build log, what happened?