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Documentation Update for votca/votca@4645704
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votca-bot committed Sep 1, 2023
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94 changes: 47 additions & 47 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 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep 1 2023, 05:18:03)\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 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep 1 2023, 05:18:03)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
"... partialcharges Using 1 threads\r\n",
"... ... Loading QM data from methane.orb\r\n",
"... ... ===== Running on 1 threads ===== \r\n",
"... ... 2023-8-25 5:23:16 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2023-8-25 5:23:16 Calculating ESP at CHELPG grid points\r\n",
"... ... 2023-8-25 5:23:17 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.42306e-14\r\n",
"... ... 2023-9-1 5:21:4 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2023-9-1 5:21:4 Calculating ESP at CHELPG grid points\r\n",
"... ... 2023-9-1 5:21:6 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.4189e-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 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: 4645704 (compiled Sep 1 2023, 05:18:03)\r\n",
"\r\n",
"Initializing tool\r\n",
"... spectrum Evaluating tool\r\n",
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62 changes: 31 additions & 31 deletions .doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
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"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep 1 2023, 05:18:03)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... eanalyze\r\n",
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"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep 1 2023, 05:18:03)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... ianalyze\r\n",
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Expand All @@ -356,7 +356,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Aug 25 2023, 05:20:12)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 4645704 (compiled Sep 1 2023, 05:18:03)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... kmcmultiple\r\n",
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