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Documentation Update for votca/votca@2100343
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votca-bot committed Feb 1, 2024
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96 changes: 48 additions & 48 deletions .doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
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"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024-dev gitid: 767819a (compiled Feb 1 2024, 04:52:32)\r\n",
"xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb 1 2024, 10:53:22)\r\n",
"\r\n",
"Runs excitation/charge transport tools\r\n",
"\r\n",
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"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024-dev gitid: 767819a (compiled Feb 1 2024, 04:52:32)\r\n",
"xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb 1 2024, 10:53:22)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
"... partialcharges Using 1 threads\r\n",
"... ... Loading QM data from methane.orb\r\n",
"... ... ===== Running on 1 threads ===== \r\n",
"... ... 2024-2-1 4:54:42 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-2-1 4:54:42 Calculating ESP at CHELPG grid points\r\n",
"... ... 2024-2-1 4:54:44 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.42514e-14\r\n",
"... ... 2024-2-1 10:55:45 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-2-1 10:55:45 Calculating ESP at CHELPG grid points\r\n",
"... ... 2024-2-1 10:55:47 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.41855e-14\r\n",
"... ... RMSE of fit: 0.00221585\r\n",
"... ... RRMSE of fit: 0.107179\r\n",
"... ... El Dipole from fitted charges [e*bohr]:\r\n",
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"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024-dev gitid: 767819a (compiled Feb 1 2024, 04:52:32)\r\n",
"xtp_tools, version 2024-dev gitid: 2100343 (compiled Feb 1 2024, 10:53:22)\r\n",
"\r\n",
"Initializing tool\r\n",
"... spectrum Evaluating tool\r\n",
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"text": [
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_15108/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_15127/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
" df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n",
"/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
"\n",
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66 changes: 33 additions & 33 deletions .doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
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"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2024-dev gitid: 767819a (compiled Feb 1 2024, 04:52:32)\r\n",
"xtp_run, version 2024-dev gitid: 2100343 (compiled Feb 1 2024, 10:53:22)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... eanalyze\r\n",
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"text": [
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_15147/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_15166/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
" df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
"/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
"\n",
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"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2024-dev gitid: 767819a (compiled Feb 1 2024, 04:52:32)\r\n",
"xtp_run, version 2024-dev gitid: 2100343 (compiled Feb 1 2024, 10:53:22)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... ianalyze\r\n",
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"outputs": [
Expand All @@ -312,7 +312,7 @@
"text": [
"<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_15147/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_15166/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
" df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
"/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
"\n",
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"execution_count": 7,
"metadata": {
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"outputs": [
Expand All @@ -379,7 +379,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2024-dev gitid: 767819a (compiled Feb 1 2024, 04:52:32)\r\n",
"xtp_run, version 2024-dev gitid: 2100343 (compiled Feb 1 2024, 10:53:22)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... kmcmultiple\r\n",
Expand Down
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