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Documentation Update for votca/votca@5f9ae87
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votca-bot committed May 30, 2024
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2 changes: 1 addition & 1 deletion .buildinfo
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# Sphinx build info version 1
# This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done.
config: b325bae9c21103e19854b4ad49e2aa9c
config: cea2ba8dd2c658b653e79fa3d86f4ebc
tags: 645f666f9bcd5a90fca523b33c5a78b7
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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: e61d4c1 (compiled May 28 2024, 20:41:13)\r\n",
"xtp_tools, version 2024-dev gitid: 5f9ae87 (compiled May 30 2024, 13:03:54)\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: e61d4c1 (compiled May 28 2024, 20:41:13)\r\n",
"xtp_tools, version 2024-dev gitid: 5f9ae87 (compiled May 30 2024, 13:03:54)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
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"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-5-28 20:43:10 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-5-28 20:43:10 Calculating ESP at CHELPG grid points"
"... ... 2024-5-30 13:21:58 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-5-30 13:21:58 Calculating ESP at CHELPG grid points"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-5-28 20:43:12 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.41578e-14\r\n",
"... ... 2024-5-30 13:22:0 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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"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024-dev gitid: e61d4c1 (compiled May 28 2024, 20:41:13)\r\n",
"xtp_tools, version 2024-dev gitid: 5f9ae87 (compiled May 30 2024, 13:03:54)\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_11595/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_13606/3151737206.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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66 changes: 33 additions & 33 deletions .doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
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"outputs": [
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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: e61d4c1 (compiled May 28 2024, 20:41:13)\r\n",
"xtp_run, version 2024-dev gitid: 5f9ae87 (compiled May 30 2024, 13:03:54)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... eanalyze\r\n",
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"execution_count": 3,
"metadata": {
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"execution_count": 4,
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"text": [
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11636/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_13647/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
" df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n"
]
},
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"execution_count": 5,
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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: e61d4c1 (compiled May 28 2024, 20:41:13)\r\n",
"xtp_run, version 2024-dev gitid: 5f9ae87 (compiled May 30 2024, 13:03:54)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... ianalyze\r\n",
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"execution_count": 6,
"metadata": {
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"outputs": [
Expand All @@ -369,7 +369,7 @@
"text": [
"<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11636/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_13647/886975016.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 @@ -436,7 +436,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2024-dev gitid: e61d4c1 (compiled May 28 2024, 20:41:13)\r\n",
"xtp_run, version 2024-dev gitid: 5f9ae87 (compiled May 30 2024, 13:03:54)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... kmcmultiple\r\n",
Expand Down
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