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{"source1": "./usr/share/doc/votca-data/html/xtp-tutorials/LAMMPS_KMC.ipynb.gz", "source2": "./usr/share/doc/votca-data/html/xtp-tutorials/LAMMPS_KMC.ipynb.gz", "unified_diff": null, "details": [{"source1": "LAMMPS_KMC.ipynb", "source2": "LAMMPS_KMC.ipynb", "unified_diff": null, "details": [{"source1": "Pretty-printed", "source2": "Pretty-printed", "comments": ["Similarity: 0.9989130434782609%", "Differences: {\"'cells'\": \"{4: {'metadata': {'execution': {'iopub.execute_input': '2024-01-12T10:32:31.010215Z', \"", " \"'iopub.status.busy': '2024-01-12T10:32:31.009812Z', 'iopub.status.idle': \"", " \"'2024-01-12T10:32:31.188944Z', 'shell.execute_reply': \"", " \"'2024-01-12T10:32:31.181714Z'}}}, 9: {'metadata': {'execution': \"", " \"{'iopub.execute_input': '2024-01-12T10:32:31.196476Z', 'iopub.status.busy': \"", " \"'2024-01-12T10:32:31.196147Z', 'iopub.status.idle': '2024-01-12T10:32:3 [\u2026]"], "unified_diff": "@@ -31,18 +31,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n 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\"2025-02-13T16:13:18.811530Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:31.196476Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:31.196147Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:31.368854Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:31.352755Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -120,18 +120,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 3,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:18.831051Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:18.830635Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:18.989866Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:18.977056Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:31.386090Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:31.385785Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:31.568748Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:31.552740Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -151,18 +151,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 4,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:19.003693Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:19.003191Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:19.165694Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:19.150083Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:31.586150Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:31.585825Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:31.776759Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:31.760725Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -183,18 +183,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 5,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:19.183028Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:19.182538Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:19.551380Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:19.550280Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:31.794208Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:31.793886Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:32.304100Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:32.289542Z\"\n }\n },\n \"outputs\": [\n {\n \"ename\": \"ModuleNotFoundError\",\n \"evalue\": \"No module named 'pandas'\",\n \"output_type\": \"error\",\n@@ -225,18 +225,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 6,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:19.564461Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:19.564037Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:19.711993Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:19.707526Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:32.319291Z\",\n+ \"iopub.status.busy\": 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+296,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 8,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:19.818614Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:19.818170Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:19.977090Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:19.961081Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:32.528253Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:32.527972Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:32.671469Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:32.668717Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n"}]}]}, {"source1": "./usr/share/doc/votca-data/html/xtp-tutorials/QMMM_GROMACS.ipynb.gz", "source2": "./usr/share/doc/votca-data/html/xtp-tutorials/QMMM_GROMACS.ipynb.gz", "unified_diff": null, "details": [{"source1": "QMMM_GROMACS.ipynb", "source2": "QMMM_GROMACS.ipynb", "unified_diff": null, "details": [{"source1": "Pretty-printed", "source2": "Pretty-printed", "comments": ["Similarity: 0.99875%", "Differences: {\"'cells'\": \"{4: {'metadata': {'execution': {'iopub.execute_input': '2024-01-12T10:32:39.825902Z', \"", " \"'iopub.status.busy': '2024-01-12T10:32:39.825580Z', 'iopub.status.idle': \"", " \"'2024-01-12T10:32:39.952288Z', 'shell.execute_reply': \"", " \"'2024-01-12T10:32:39.951002Z'}}}, 8: {'metadata': {'execution': \"", " \"{'iopub.execute_input': '2024-01-12T10:32:39.957035Z', 'iopub.status.busy': \"", " \"'2024-01-12T10:32:39.956719Z', 'iopub.status.idle': '2024-01-12T10:32:4 [\u2026]"], "unified_diff": "@@ -39,18 +39,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 1,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:24.846915Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:24.846411Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:25.049854Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:25.043945Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:39.825902Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:39.825580Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:39.952288Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:39.951002Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -86,18 +86,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 2,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:25.065310Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:25.064839Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:25.218429Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:25.207128Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:39.957035Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:39.956719Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:40.104725Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:40.088757Z\"\n }\n },\n \"outputs\": [],\n \"source\": [\n \"!rm -f state.hdf5\"\n ]\n },\n@@ -116,18 +116,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 3,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:25.239704Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:25.239248Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:25.417097Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:25.401048Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:40.134066Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:40.133732Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:40.288717Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:40.272749Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -156,18 +156,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 4,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:25.426792Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:25.426367Z\",\n- \"iopub.status.idle\": 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\"shell.execute_reply\": \"2024-01-12T10:32:40.692782Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -233,18 +233,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 6,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:25.810836Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:25.810380Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:25.977081Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:25.969037Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:40.722134Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:40.721784Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:40.920763Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:40.904726Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -265,18 +265,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 7,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:25.990866Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:25.990427Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:26.173065Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:26.157045Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:40.938122Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:40.937773Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:41.132745Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:41.116714Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -327,18 +327,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 8,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:26.190860Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:26.190421Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:26.981132Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:26.965046Z\"\n+ \"iopub.execute_input\": 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\"text\": [\n@@ -430,18 +430,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 10,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:27.331050Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:27.330555Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:27.521103Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:27.509020Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:42.358680Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:42.358217Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:42.548780Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:42.532784Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -461,18 +461,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 11,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:27.538969Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:27.538472Z\",\n- \"iopub.status.idle\": 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\"shell.execute_reply\": \"2024-01-12T10:32:42.948716Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -531,18 +531,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 13,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:27.959020Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:27.958512Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:28.585087Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:28.573017Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:42.973961Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:42.973666Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:43.636761Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:43.620758Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -586,18 +586,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 14,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:28.599028Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:28.598549Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:28.789087Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:28.773035Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:43.646187Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:43.645826Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:43.852757Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:43.836752Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -632,18 +632,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 15,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:28.806966Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:28.806509Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:28.985072Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:28.969059Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:43.865934Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:43.865648Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:44.064828Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:44.048714Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -663,18 +663,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 16,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:29.006927Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:29.006469Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:29.201077Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:29.185073Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:44.073948Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:44.073661Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:44.276749Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:44.260711Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -694,18 +694,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 17,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:29.218819Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:29.218350Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:29.569084Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:29.553085Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:44.286083Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:44.285756Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:44.648720Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:44.632778Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -733,18 +733,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 18,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:29.586944Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:29.586462Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:29.767916Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:29.752142Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:44.658006Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:44.657668Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:44.860725Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:44.844714Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -764,18 +764,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 19,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:29.783159Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:29.782674Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:29.949718Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:29.937078Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:44.870084Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:44.869754Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:45.076734Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:45.060727Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -803,18 +803,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 20,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:29.966907Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:29.966437Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:30.161081Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:30.153015Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:45.085977Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:45.085682Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:45.284738Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:45.268713Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -827,18 +827,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 21,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:30.178992Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:30.178535Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:30.373892Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:30.365025Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:45.294039Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:45.293707Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:45.500734Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:45.484715Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -858,18 +858,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 22,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:30.394875Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:30.394424Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:30.884596Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:30.869036Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:45.510166Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:45.509822Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:46.040763Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:46.024749Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -898,18 +898,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 23,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:30.906842Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:30.906413Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:31.077058Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:31.061015Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:46.058432Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:46.058022Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:46.264761Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:46.248745Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -930,18 +930,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 24,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:31.094815Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:31.094351Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:31.273068Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:31.257015Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:46.282379Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:46.281978Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:46.480769Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:46.464743Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -968,18 +968,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 25,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:31.299074Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:31.298596Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:31.485100Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:31.469114Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:46.498437Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:46.498029Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:46.704766Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:46.688735Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -992,18 +992,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 26,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:31.510829Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:31.510390Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:31.701061Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:31.689071Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:46.722355Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:46.721960Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:46.920779Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:46.904743Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -1023,18 +1023,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 27,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:31.723081Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:31.722603Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:32.333129Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:32.329993Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:46.938505Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:46.938085Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:47.616720Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:47.600707Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -1078,18 +1078,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 28,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:32.355145Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:32.354706Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:32.365962Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:32.362625Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:32:47.634007Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:32:47.633708Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:32:47.672722Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:32:47.656704Z\"\n }\n },\n \"outputs\": [],\n \"source\": [\n \"#!xtp_parallel -e qmmm -o OPTIONFILES/qmmm.xml -f state.hdf5 -j \\\"read\\\"\"\n ]\n },\n"}]}]}, {"source1": "./usr/share/doc/votca-data/html/xtp-tutorials/QMMM_LAMMPS.ipynb.gz", "source2": "./usr/share/doc/votca-data/html/xtp-tutorials/QMMM_LAMMPS.ipynb.gz", "unified_diff": null, "details": [{"source1": "QMMM_LAMMPS.ipynb", "source2": "QMMM_LAMMPS.ipynb", "unified_diff": null, "details": [{"source1": "Pretty-printed", "source2": "Pretty-printed", "comments": ["Similarity: 0.998719262295082%", "Differences: {\"'cells'\": \"{4: {'metadata': {'execution': {'iopub.execute_input': '2024-01-12T10:33:02.793612Z', \"", " \"'iopub.status.busy': '2024-01-12T10:33:02.793310Z', 'iopub.status.idle': \"", " \"'2024-01-12T10:33:03.008731Z', 'shell.execute_reply': \"", " \"'2024-01-12T10:33:02.992739Z'}}}, 8: {'metadata': {'execution': \"", " \"{'iopub.execute_input': '2024-01-12T10:33:03.037985Z', 'iopub.status.busy': \"", " \"'2024-01-12T10:33:03.037681Z', 'iopub.status.idle': '2024-01-12T10:33:0 [\u2026]"], "unified_diff": "@@ -39,18 +39,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 1,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:41.066678Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:41.066200Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:41.226476Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:41.224984Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:02.793612Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:02.793310Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:03.008731Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:02.992739Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -86,18 +86,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 2,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:41.243320Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:41.242835Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:41.391613Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:41.385051Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:03.037985Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:03.037681Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:03.224716Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:03.208745Z\"\n }\n },\n \"outputs\": [],\n \"source\": [\n \"!rm -f state.hdf5\"\n ]\n },\n@@ -110,18 +110,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 3,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:41.412333Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:41.411906Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:41.574510Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:41.573040Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:03.249968Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:03.249672Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:03.452741Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:03.436737Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -150,18 +150,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 4,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:41.590882Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:41.590467Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:41.739486Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:41.738259Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:03.478011Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:03.477722Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:03.672746Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:03.656708Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -189,18 +189,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 5,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:41.755398Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:41.754944Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:41.903846Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:41.901147Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:03.697976Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:03.697684Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:03.888717Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:03.872770Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -213,18 +213,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 6,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:41.914783Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:41.914344Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:42.101066Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:42.084997Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:03.918085Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:03.917748Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:04.112738Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:04.096711Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -245,18 +245,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 7,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:42.122861Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:42.122352Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:42.273484Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:42.271933Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:04.137930Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:04.137637Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:04.324739Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:04.308712Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -277,18 +277,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 8,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:42.287110Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:42.286632Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:42.437094Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:42.427367Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:04.350069Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:04.349766Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:04.544719Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:04.528742Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -332,18 +332,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 9,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:42.455091Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:42.454624Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:43.233095Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:43.221069Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:04.569988Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:04.569693Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:05.408918Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:05.388721Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -395,18 +395,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 10,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:43.254976Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:43.254486Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:43.605078Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:43.589067Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:05.434605Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:05.434166Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:05.780752Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:05.764712Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -435,18 +435,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 11,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:43.631027Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:43.630538Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:43.829143Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:43.813091Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:05.802356Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:05.802009Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:05.988811Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:05.972776Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -466,18 +466,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 12,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:43.855003Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:43.854540Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:44.065061Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:44.049008Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:06.006211Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:06.005866Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:06.200775Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:06.184741Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -498,18 +498,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 13,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:44.090850Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:44.090389Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:44.281086Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:44.269054Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:06.218218Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:06.217865Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:06.412790Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:06.396734Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -536,18 +536,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 14,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:44.302946Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:44.302474Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:44.953153Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:44.941017Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:06.430275Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:06.429916Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:07.100720Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:07.084737Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -598,18 +598,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 15,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:44.978919Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:44.978449Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:45.173116Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:45.157068Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:07.117986Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:07.117692Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:07.280715Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:07.264717Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -651,18 +651,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 16,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:45.198993Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:45.198523Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:45.385045Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:45.369080Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:07.301975Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:07.301659Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:07.492786Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:07.476727Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -682,18 +682,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 17,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:45.410851Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:45.410427Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:45.757137Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:45.741041Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:07.510091Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:07.509763Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:07.872941Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:07.856770Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -721,18 +721,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 18,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:45.770748Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:45.770260Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:45.949098Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:45.933090Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:07.890492Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:07.890106Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:08.088747Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:08.072764Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -752,18 +752,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 19,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:45.966936Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:45.966492Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:46.149078Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:46.133130Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:08.106168Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:08.105827Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:08.300781Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:08.284732Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -784,18 +784,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 20,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:46.166875Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:46.166462Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:46.361076Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:46.345045Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:08.318156Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:08.317808Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:08.517022Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:08.504736Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -815,18 +815,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 21,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:46.383182Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:46.382579Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:46.585089Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:46.569015Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:08.534384Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:08.533976Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:08.732780Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:08.716737Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -839,18 +839,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 22,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:46.602895Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:46.602460Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:46.805050Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:46.789024Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:08.750356Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:08.749897Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:08.952766Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:08.936759Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -870,18 +870,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 23,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:46.830977Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:46.830512Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:47.213205Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:47.197001Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:08.970209Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:08.969878Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:09.312912Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:09.300707Z\"\n }\n },\n \"outputs\": [],\n \"source\": [\n \"import h5py\\n\",\n \"import numpy as np\\n\",\n \"\\n\",\n@@ -920,18 +920,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 24,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:47.235059Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:47.234357Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:47.833030Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:47.825002Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:09.330000Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:09.329515Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:10.320700Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:10.304695Z\"\n }\n },\n \"outputs\": [\n {\n \"ename\": \"FileNotFoundError\",\n \"evalue\": \"[Errno 2] Unable to open file (unable to open file: name = 'QMMM/frame_10000/job_1_static/checkpoint_iter_1.hdf5', errno = 2, error message = 'No such file or directory', flags = 0, o_flags = 0)\",\n \"output_type\": \"error\",\n@@ -959,18 +959,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 25,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-13T16:13:47.846578Z\",\n- \"iopub.status.busy\": \"2025-02-13T16:13:47.846128Z\",\n- \"iopub.status.idle\": \"2025-02-13T16:13:47.922890Z\",\n- \"shell.execute_reply\": \"2025-02-13T16:13:47.920998Z\"\n+ \"iopub.execute_input\": \"2024-01-12T10:33:10.341676Z\",\n+ \"iopub.status.busy\": \"2024-01-12T10:33:10.341406Z\",\n+ \"iopub.status.idle\": \"2024-01-12T10:33:10.444700Z\",\n+ \"shell.execute_reply\": \"2024-01-12T10:33:10.428687Z\"\n }\n },\n \"outputs\": [\n {\n \"ename\": \"NameError\",\n \"evalue\": \"name 'plt' is not defined\",\n \"output_type\": \"error\",\n"}]}]}]}]}]}]}