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Documentation Update for votca/votca@03d5bf1 
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‎.doctrees/environment.pickle

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‎.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb

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"\r\n",
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"please submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
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"xtp_tools, version 2024-dev gitid: 421d44d (compiled May 31 2024, 05:12:12)\r\n",
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"xtp_tools, version 2024-dev gitid: 03d5bf1 (compiled Jun 3 2024, 12:50:20)\r\n",
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"\r\n",
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"Runs excitation/charge transport tools\r\n",
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"\r\n",
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"\r\n",
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"please submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
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"xtp_tools, version 2024-dev gitid: 421d44d (compiled May 31 2024, 05:12:12)\r\n",
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"xtp_tools, version 2024-dev gitid: 03d5bf1 (compiled Jun 3 2024, 12:50:20)\r\n",
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"\r\n",
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"Initializing tool\r\n",
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"... partialcharges Evaluating tool\r\n",
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"... ... 2024-5-31 5:14:11 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
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"... ... 2024-5-31 5:14:11 Calculating ESP at CHELPG grid points"
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"... ... 2024-6-3 12:52:19 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
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"... ... 2024-6-3 12:52:19 Calculating ESP at CHELPG grid points"
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"\r\n",
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"... ... 2024-5-31 5:14:13 Netcharge constrained to 0\r\n",
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"... ... Sum of fitted charges: 2.41994e-14\r\n",
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"... ... 2024-6-3 12:52:21 Netcharge constrained to 0\r\n",
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"... ... Sum of fitted charges: 2.41543e-14\r\n",
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"... ... RMSE of fit: 0.00221585\r\n",
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"... ... RRMSE of fit: 0.107179\r\n",
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"... ... El Dipole from fitted charges [e*bohr]:\r\n",
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"\r\n",
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"please submit bugs to https://github.com/votca/votca/issues\r\n",
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"xtp_tools, version 2024-dev gitid: 421d44d (compiled May 31 2024, 05:12:12)\r\n",
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"xtp_tools, version 2024-dev gitid: 03d5bf1 (compiled Jun 3 2024, 12:50:20)\r\n",
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"Initializing tool\r\n",
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"... spectrum Evaluating tool\r\n",
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"/tmp/ipykernel_11595/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
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" df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n"
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‎.doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb

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"/tmp/ipykernel_11636/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
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" df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n"
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"\r\n",
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"iopub.status.idle": "2024-06-03T12:52:32.825456Z",
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"shell.execute_reply": "2024-06-03T12:52:32.824842Z"
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}
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},
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"outputs": [
@@ -436,7 +436,7 @@
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"\r\n",
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"please submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
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"xtp_run, version 2024-dev gitid: 421d44d (compiled May 31 2024, 05:12:12)\r\n",
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"xtp_run, version 2024-dev gitid: 03d5bf1 (compiled Jun 3 2024, 12:50:20)\r\n",
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"\r\n",
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"Initializing calculator\r\n",
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"... kmcmultiple\r\n",

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