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Documentation Update for votca/votca@1a486d6
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votca-bot committed Jul 24, 2024
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104 changes: 52 additions & 52 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: cffd115 (compiled Jul 23 2024, 19:53:26)\r\n",
"xtp_tools, version 2024.1-dev gitid: 1a486d6 (compiled Jul 24 2024, 07:34:53)\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: cffd115 (compiled Jul 23 2024, 19:53:26)\r\n",
"xtp_tools, version 2024.1-dev gitid: 1a486d6 (compiled Jul 24 2024, 07:34:53)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
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"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-7-23 19:55:23 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-7-23 19:55:23 Calculating ESP at CHELPG grid points"
"... ... 2024-7-24 7:36:52 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-7-24 7:36:52 Calculating ESP at CHELPG grid points"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-7-23 19:55:26 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.41196e-14\r\n",
"... ... 2024-7-24 7:36:54 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: cffd115 (compiled Jul 23 2024, 19:53:26)\r\n",
"xtp_tools, version 2024.1-dev gitid: 1a486d6 (compiled Jul 24 2024, 07:34:53)\r\n",
"\r\n",
"Initializing tool\r\n",
"... spectrum Evaluating tool\r\n",
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"execution_count": 9,
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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: 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"
]
},
{
"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",
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"execution_count": 10,
"metadata": {
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"text": [
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11586/3151737206.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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