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Documentation Update for votca/votca@1a1ded7
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votca-bot committed Sep 29, 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: 1a1ded7 (compiled Sep 22 2023, 05:15:39)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\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: 1a1ded7 (compiled Sep 22 2023, 05:15:39)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\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",
"... ... 2023-9-22 5:19:31 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2023-9-22 5:19:31 Calculating ESP at CHELPG grid points\r\n",
"... ... 2023-9-22 5:19:33 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.41265e-14\r\n",
"... ... 2023-9-29 5:22:39 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2023-9-29 5:22:39 Calculating ESP at CHELPG grid points\r\n",
"... ... 2023-9-29 5:22:41 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.42618e-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: 1a1ded7 (compiled Sep 22 2023, 05:15:39)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\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: 1a1ded7 (compiled Sep 22 2023, 05:15:39)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\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: 1a1ded7 (compiled Sep 22 2023, 05:15:39)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... ianalyze\r\n",
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"execution_count": 7,
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"outputs": [
Expand All @@ -340,7 +340,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 22 2023, 05:15:39)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: 1a1ded7 (compiled Sep 29 2023, 05:17:09)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... kmcmultiple\r\n",
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