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Documentation Update for votca/votca@6b9e329
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votca-bot committed Aug 23, 2024
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96 changes: 48 additions & 48 deletions .doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
"xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
"\r\n",
"Runs excitation/charge transport tools\r\n",
"\r\n",
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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
"xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
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"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-8-16 5:15:1 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-8-16 5:15:1 Calculating ESP at CHELPG grid points"
"... ... 2024-8-23 5:29:59 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-8-23 5:29:59 Calculating ESP at CHELPG grid points"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-8-16 5:15:4 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.42306e-14\r\n",
"... ... 2024-8-23 5:30:1 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.42549e-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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"outputs": [
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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 16 2024, 05:11:21)\r\n",
"xtp_tools, version 2024.1-dev gitid: 6b9e329 (compiled Aug 23 2024, 05:11:59)\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_11645/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_13597/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
" df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n"
]
},
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