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{\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-09T14:58:10.829314Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:10.828798Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:11.008947Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:11.007424Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:07.063096Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:07.062047Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:07.229703Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:07.228761Z\"\n }\n },\n \"outputs\": [\n {\n \"ename\": \"ModuleNotFoundError\",\n \"evalue\": \"No module named 'pandas'\",\n \"output_type\": \"error\",\n"}]}]}, {"source1": "./usr/share/doc/votca-data/html/xtp-tutorials/DFTGWBSE_OPTIMIZATION.ipynb", "source2": "./usr/share/doc/votca-data/html/xtp-tutorials/DFTGWBSE_OPTIMIZATION.ipynb", "unified_diff": null, "details": [{"source1": "Pretty-printed", "source2": "Pretty-printed", "comments": ["Similarity: 0.999609375%", "Differences: {\"'cells'\": \"{6: 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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': '2024-01-08T08:52:12.125791Z', \"", " \"'iopub.status.busy': '2024-01-08T08:52:12.124565Z', 'iopub.status.idle': \"", " \"'2024-01-08T08:52:12.254589Z', 'shell.execute_reply': \"", " \"'2024-01-08T08:52:12.253025Z'}}}, 9: {'metadata': {'execution': \"", " \"{'iopub.execute_input': '2024-01-08T08:52:12.260637Z', 'iopub.status.busy': \"", " \"'2024-01-08T08:52:12.260084Z', 'iopub.status.idle': '2024-01-08T08:52:1 [\u2026]"], "unified_diff": "@@ -31,18 +31,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 1,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-09T14:58:16.109615Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:16.108268Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:16.240051Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:16.238206Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:12.125791Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:12.124565Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:12.254589Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:12.253025Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -88,18 +88,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 2,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-09T14:58:16.247681Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:16.246355Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:16.366955Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:16.365268Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:12.260637Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:12.260084Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:12.383519Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:12.381922Z\"\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\": \"2025-02-09T14:58:16.373710Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:16.372637Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:16.497209Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:16.495272Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:12.389123Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:12.388554Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:12.511979Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:12.510406Z\"\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\": \"2025-02-09T14:58:16.502511Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:16.501904Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:16.627304Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:16.626156Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:12.518263Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:12.517236Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:12.642542Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:12.640944Z\"\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\": \"2025-02-09T14:58:16.632791Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:16.632424Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:16.792941Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:16.791017Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:12.648541Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:12.647965Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:12.815265Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:12.814432Z\"\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\": \"2025-02-09T14:58:16.799784Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:16.799253Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:16.923243Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:16.921666Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:12.819768Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:12.819462Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:12.943432Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:12.941792Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -257,18 +257,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 7,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-09T14:58:16.928980Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:16.928386Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:16.953601Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:16.952774Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:12.949872Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:12.948780Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:12.983165Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:12.981864Z\"\n }\n },\n \"outputs\": [\n {\n \"ename\": \"NameError\",\n \"evalue\": \"name 'pd' is not defined\",\n \"output_type\": \"error\",\n@@ -296,18 +296,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 8,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-09T14:58:16.958384Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:16.958072Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:17.082017Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:17.080143Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:12.988342Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:12.987852Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:13.112669Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:13.111080Z\"\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': '2024-01-08T08:52:15.488730Z', \"", " \"'iopub.status.busy': '2024-01-08T08:52:15.487723Z', 'iopub.status.idle': \"", " \"'2024-01-08T08:52:15.617761Z', 'shell.execute_reply': \"", " \"'2024-01-08T08:52:15.616084Z'}}}, 8: {'metadata': {'execution': \"", " \"{'iopub.execute_input': '2024-01-08T08:52:15.624555Z', 'iopub.status.busy': \"", " \"'2024-01-08T08:52:15.623340Z', 'iopub.status.idle': '2024-01-08T08:52:1 [\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\": \"2025-02-09T14:58:19.448820Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:19.448233Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:19.579543Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:19.578071Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:15.488730Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:15.487723Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:15.617761Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:15.616084Z\"\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\": \"2025-02-09T14:58:19.585909Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:19.585351Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:19.710988Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:19.709168Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:15.624555Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:15.623340Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:15.746853Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:15.745060Z\"\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\": \"2025-02-09T14:58:19.718290Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:19.716889Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:19.844904Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:19.843028Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:15.753236Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:15.752149Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:15.875470Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:15.873920Z\"\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\": \"2025-02-09T14:58:19.851412Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:19.850826Z\",\n- \"iopub.status.idle\": 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\"shell.execute_reply\": \"2024-01-08T08:52:16.131098Z\"\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\": \"2025-02-09T14:58:20.115940Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:20.114836Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:20.240878Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:20.239148Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:16.138890Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:16.137810Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:16.260984Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:16.259406Z\"\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\": \"2025-02-09T14:58:20.247166Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:20.246642Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:20.373637Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:20.371814Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:16.267238Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:16.266194Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:16.389663Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:16.388006Z\"\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\": \"2025-02-09T14:58:20.380383Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:20.379775Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:20.987023Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:20.985268Z\"\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\": \"2025-02-09T14:58:21.242175Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:21.241093Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:21.362859Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:21.360950Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:17.244953Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:17.244397Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:17.367322Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:17.365743Z\"\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\": \"2025-02-09T14:58:21.370045Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:21.368762Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:21.495054Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:21.493253Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:17.373025Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:17.372453Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:17.496868Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:17.495231Z\"\n }\n },\n \"outputs\": [\n {\n \"name\": \"stdout\",\n \"output_type\": \"stream\",\n \"text\": [\n@@ -493,18 +493,18 @@\n ]\n },\n {\n \"cell_type\": \"code\",\n \"execution_count\": 12,\n \"metadata\": {\n \"execution\": {\n- \"iopub.execute_input\": \"2025-02-09T14:58:21.501360Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:21.500812Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:21.627707Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:21.625883Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:17.502877Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:17.501848Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:17.625634Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:17.624003Z\"\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\": \"2025-02-09T14:58:21.634497Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:21.633947Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:22.113392Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:22.111576Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:17.631774Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:17.630774Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:18.109246Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:18.107621Z\"\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\": \"2025-02-09T14:58:22.120319Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:22.119634Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:22.245274Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:22.243244Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:18.115619Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:18.114432Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:18.238478Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:18.236814Z\"\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\": \"2025-02-09T14:58:22.253224Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:22.251813Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:22.373846Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:22.372196Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:18.244753Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:18.243711Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:18.368064Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:18.366444Z\"\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\": \"2025-02-09T14:58:22.381185Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:22.379889Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:22.505107Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:22.503388Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:18.374340Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:18.373316Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:18.496659Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:18.494894Z\"\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\": \"2025-02-09T14:58:22.511920Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:22.511362Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:22.757472Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:22.755632Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:18.502831Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:18.501813Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:18.744383Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:18.742726Z\"\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\": \"2025-02-09T14:58:22.763794Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:22.763210Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:22.886717Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:22.885517Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:18.750579Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:18.749581Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:18.873131Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:18.871465Z\"\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\": \"2025-02-09T14:58:22.894215Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:22.893898Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:23.013926Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:23.012697Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:18.879416Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:18.878277Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:19.001360Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:18.999667Z\"\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\": \"2025-02-09T14:58:23.019867Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:23.019545Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:23.140413Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:23.138621Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:19.007515Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:19.006474Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:19.130460Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:19.128743Z\"\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\": \"2025-02-09T14:58:23.147270Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:23.146381Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:23.272029Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:23.270902Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:19.136541Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:19.135482Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:19.259261Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:19.257717Z\"\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\": \"2025-02-09T14:58:23.279108Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:23.277369Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:23.639611Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:23.637753Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:19.265545Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:19.264445Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:19.627191Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:19.625615Z\"\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\": \"2025-02-09T14:58:23.646875Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:23.645452Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:23.770657Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:23.768779Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:19.633333Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:19.632255Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:19.755277Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:19.753678Z\"\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\": \"2025-02-09T14:58:23.778100Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:23.776951Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:23.901184Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:23.899454Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:19.761560Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:19.760502Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:19.883499Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:19.881909Z\"\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\": \"2025-02-09T14:58:23.908885Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:23.907078Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:24.033702Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:24.031937Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:19.889311Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:19.888741Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:20.012419Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:20.010813Z\"\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\": \"2025-02-09T14:58:24.039157Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:24.038620Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:24.163154Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:24.161343Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:20.018508Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:20.017477Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:20.140083Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:20.138564Z\"\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\": \"2025-02-09T14:58:24.169266Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:24.168737Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:24.652795Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:24.650957Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:20.145673Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:20.145158Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:20.625302Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:20.623656Z\"\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\": \"2025-02-09T14:58:24.659633Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:24.658517Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:24.665512Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:24.663862Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:20.631369Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:20.630325Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:20.636796Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:20.635447Z\"\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': '2024-01-08T08:52:24.151461Z', \"", " \"'iopub.status.busy': '2024-01-08T08:52:24.150332Z', 'iopub.status.idle': \"", " \"'2024-01-08T08:52:24.280783Z', 'shell.execute_reply': \"", " \"'2024-01-08T08:52:24.279082Z'}}}, 8: {'metadata': {'execution': \"", " \"{'iopub.execute_input': '2024-01-08T08:52:24.286831Z', 'iopub.status.busy': \"", " \"'2024-01-08T08:52:24.286274Z', 'iopub.status.idle': '2024-01-08T08:52:2 [\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\": \"2025-02-09T14:58:27.876975Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:27.876346Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:28.007616Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:28.006414Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:24.151461Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:24.150332Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:24.280783Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:24.279082Z\"\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\": \"2025-02-09T14:58:28.014710Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:28.014166Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:28.139130Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:28.137706Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:24.286831Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:24.286274Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:24.409932Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:24.408045Z\"\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\": \"2025-02-09T14:58:28.145123Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:28.144732Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:28.262913Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:28.261876Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:24.415682Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:24.415146Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:24.540221Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:24.538458Z\"\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\": \"2025-02-09T14:58:28.266586Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:28.266255Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:28.385230Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:28.384361Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:24.546126Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:24.545575Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:24.669498Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:24.667807Z\"\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\": \"2025-02-09T14:58:28.389127Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:28.388823Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:28.504859Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:28.503764Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:24.676080Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:24.675028Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:24.798592Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:24.796883Z\"\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\": \"2025-02-09T14:58:28.510140Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:28.509821Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:28.627607Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:28.626606Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:24.804797Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:24.803751Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:24.927673Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:24.926031Z\"\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\": \"2025-02-09T14:58:28.632567Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:28.632251Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:28.749601Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:28.748562Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:24.933416Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:24.932829Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:25.056098Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:25.054471Z\"\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\": \"2025-02-09T14:58:28.754554Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:28.754209Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:28.872022Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:28.870707Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:25.062251Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:25.061189Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:25.184651Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:25.183004Z\"\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\": \"2025-02-09T14:58:28.876389Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:28.875856Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:29.464850Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:29.463063Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:25.190417Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:25.189894Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:25.789770Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:25.788024Z\"\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\": \"2025-02-09T14:58:29.470624Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:29.470228Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:29.709298Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:29.707725Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:25.795389Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:25.794850Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:26.034196Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:26.032610Z\"\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\": \"2025-02-09T14:58:29.713055Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:29.712745Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:29.831656Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:29.830388Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:26.040417Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:26.039377Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:26.162933Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:26.161284Z\"\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\": \"2025-02-09T14:58:29.836940Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:29.836006Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:29.961806Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:29.960175Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:26.168680Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:26.168122Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:26.292587Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:26.290910Z\"\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\": \"2025-02-09T14:58:29.969665Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:29.969186Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:30.090561Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:30.088826Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:26.298710Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:26.297697Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:26.421369Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:26.419693Z\"\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\": \"2025-02-09T14:58:30.096154Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:30.094758Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:30.585078Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:30.583428Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:26.427520Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:26.426465Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:26.906018Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:26.904321Z\"\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\": \"2025-02-09T14:58:30.591532Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:30.590566Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:30.713877Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:30.712359Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:26.912451Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:26.911352Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:27.034584Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:27.032960Z\"\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\": \"2025-02-09T14:58:30.720854Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:30.720519Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:30.846804Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:30.845206Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:27.040301Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:27.039783Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:27.162981Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:27.161362Z\"\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\": \"2025-02-09T14:58:30.851724Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:30.851163Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:31.103206Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:31.101361Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:27.169180Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:27.168123Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:27.411245Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:27.409577Z\"\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\": \"2025-02-09T14:58:31.111455Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:31.109545Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:31.230430Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:31.229230Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:27.417111Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:27.416536Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:27.540846Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:27.539214Z\"\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\": \"2025-02-09T14:58:31.234471Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:31.234022Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:31.361014Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:31.360150Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:27.546580Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:27.546052Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:27.668846Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:27.667189Z\"\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\": \"2025-02-09T14:58:31.366405Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:31.366096Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:31.488190Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:31.485631Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:27.674570Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:27.674053Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:27.797801Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:27.796125Z\"\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\": \"2025-02-09T14:58:31.494762Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:31.494189Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:31.621700Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:31.620542Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:27.803527Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:27.802980Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:27.928008Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:27.926437Z\"\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\": \"2025-02-09T14:58:31.627233Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:31.626937Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:31.747441Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:31.745137Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:27.933771Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:27.933236Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:28.055967Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:28.054311Z\"\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\": \"2025-02-09T14:58:31.752521Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:31.752111Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:31.854970Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:31.854333Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:28.061610Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:28.061075Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:28.204291Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:28.203348Z\"\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\": \"2025-02-09T14:58:31.858561Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:31.858164Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:32.098835Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:32.098056Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:28.208685Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:28.208247Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:28.431564Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:28.430601Z\"\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\": \"2025-02-09T14:58:32.102623Z\",\n- \"iopub.status.busy\": \"2025-02-09T14:58:32.102372Z\",\n- \"iopub.status.idle\": \"2025-02-09T14:58:32.118194Z\",\n- \"shell.execute_reply\": \"2025-02-09T14:58:32.117532Z\"\n+ \"iopub.execute_input\": \"2024-01-08T08:52:28.436029Z\",\n+ \"iopub.status.busy\": \"2024-01-08T08:52:28.435762Z\",\n+ \"iopub.status.idle\": \"2024-01-08T08:52:28.449690Z\",\n+ \"shell.execute_reply\": \"2024-01-08T08:52:28.448840Z\"\n }\n },\n \"outputs\": [\n {\n \"ename\": \"NameError\",\n \"evalue\": \"name 'plt' is not defined\",\n \"output_type\": \"error\",\n"}]}]}]}]}]}]}