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Documentation Update for votca/votca@30631ad
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votca-bot committed Oct 4, 2024
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112 changes: 56 additions & 56 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 2024.2-dev gitid: 30631ad (compiled Sep 29 2024, 18:52:13)\r\n",
"xtp_tools, version 2024.2-dev gitid: 30631ad (compiled Oct 4 2024, 05:12:15)\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 2024.2-dev gitid: 30631ad (compiled Sep 29 2024, 18:52:13)\r\n",
"xtp_tools, version 2024.2-dev gitid: 30631ad (compiled Oct 4 2024, 05:12:15)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
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"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-9-29 18:56:21 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-9-29 18:56:21 Calculating ESP at CHELPG grid points"
"... ... 2024-10-4 5:14:10 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-10-4 5:14:10 Calculating ESP at CHELPG grid points"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-9-29 18:56:23 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.42584e-14\r\n",
"... ... 2024-10-4 5:14:12 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.41751e-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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"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 2024.2-dev gitid: 30631ad (compiled Sep 29 2024, 18:52:13)\r\n",
"xtp_tools, version 2024.2-dev gitid: 30631ad (compiled Oct 4 2024, 05:12:15)\r\n",
"\r\n",
"Initializing tool\r\n",
"... spectrum Evaluating tool\r\n",
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"text": [
"Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n",
"Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n",
"Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n",
"Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n",
"Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n",
"Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n",
"Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)\r\n",
"Requirement already satisfied: kiwisolver>=1.3.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.4.7)\r\n"
"Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.2)\r\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n",
"Requirement already satisfied: pandas>=1.2 in /usr/lib64/python3.12/site-packages (from seaborn) (2.2.1)\r\n",
"Requirement already satisfied: matplotlib!=3.6.1,>=3.4 in /usr/lib64/python3.12/site-packages (from seaborn) (3.8.4)\r\n",
"Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.2.0)\r\n",
"Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n",
"Requirement already satisfied: fonttools>=4.22.0 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (4.50.0)\r\n",
"Requirement already satisfied: kiwisolver>=1.3.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (1.4.7)\r\n",
"Requirement already satisfied: packaging>=20.0 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (23.2)\r\n",
"Requirement already satisfied: pillow>=8 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (10.3.0)\r\n",
"Requirement already satisfied: pyparsing>=2.3.1 in /usr/lib/python3.12/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (3.1.2)\r\n",
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"execution_count": 10,
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"outputs": [
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"text": [
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_12370/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11568/3151737206.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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