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Documentation Update for votca/votca@334ac63
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votca-bot committed Sep 27, 2024
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116 changes: 58 additions & 58 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: 334ac63 (compiled Sep 20 2024, 05:12:32)\r\n",
"xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Sep 27 2024, 05:12:29)\r\n",
"\r\n",
"Runs excitation/charge transport tools\r\n",
"\r\n",
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"execution_count": 7,
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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: 334ac63 (compiled Sep 20 2024, 05:12:32)\r\n",
"xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Sep 27 2024, 05:12:29)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
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"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-9-20 5:14:32 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-9-20 5:14:32 Calculating ESP at CHELPG grid points"
"... ... 2024-9-27 5:28:55 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-9-27 5:28:55 Calculating ESP at CHELPG grid points"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-9-20 5:14:34 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.41578e-14\r\n",
"... ... 2024-9-27 5:28:57 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.42167e-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: 334ac63 (compiled Sep 20 2024, 05:12:32)\r\n",
"xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Sep 27 2024, 05:12:29)\r\n",
"\r\n",
"Initializing tool\r\n",
"... spectrum Evaluating tool\r\n",
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"execution_count": 9,
"metadata": {
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{
"name": "stdout",
"output_type": "stream",
"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) (1.4.5)\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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"name": "stdout",
"output_type": "stream",
"text": [
"Requirement already satisfied: pytz>=2020.1 in /usr/lib/python3.12/site-packages (from pandas>=1.2->seaborn) (2024.1)\r\n"
"Requirement already satisfied: pytz>=2020.1 in /usr/lib/python3.12/site-packages (from pandas>=1.2->seaborn) (2024.2)\r\n"
]
},
{
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"execution_count": 10,
"metadata": {
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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_11584/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_13596/3151737206.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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"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.12.4"
"version": "3.12.6"
}
},
"nbformat": 4,
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