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Documentation Update for votca/votca@421d44d 
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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 30 2024, 20:16:45)\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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"\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 30 2024, 20:16:45)\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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"\r\n",
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"Initializing tool\r\n",
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"... partialcharges Evaluating tool\r\n",
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"output_type": "stream",
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"... ... 2024-5-30 20:18:49 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
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"... ... 2024-5-30 20:18:49 Calculating ESP at CHELPG grid points"
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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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"\r\n",
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"... ... 2024-5-30 20:18:52 Netcharge constrained to 0\r\n",
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"... ... Sum of fitted charges: 2.42688e-14\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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"... ... 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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"\r\n",
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"xtp_tools, version 2024-dev gitid: 421d44d (compiled May 30 2024, 20:16:45)\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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"Initializing tool\r\n",
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"... spectrum Evaluating tool\r\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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"Requirement already satisfied: seaborn in /usr/lib/python3.12/site-packages (0.13.0)\r\n",
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"Requirement already satisfied: numpy!=1.24.0,>=1.20 in /usr/lib64/python3.12/site-packages (from seaborn) (1.26.4)\r\n"
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"Requirement already satisfied: contourpy>=1.0.1 in /usr/lib64/python3.12/site-packages (from matplotlib!=3.6.1,>=3.3->seaborn) (1.2.0)\r\n",
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"please submit bugs to https://github.com/votca/votca/issues\r\n",
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"xtp_run, version 2024-dev gitid: 421d44d (compiled May 30 2024, 20:16:45)\r\n",
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"iopub.execute_input": "2024-05-30T20:19:02.538385Z",
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"iopub.status.busy": "2024-05-30T20:19:02.537979Z",
424-
"iopub.status.idle": "2024-05-30T20:19:03.431022Z",
425-
"shell.execute_reply": "2024-05-30T20:19:03.430374Z"
422+
"iopub.execute_input": "2024-05-31T05:14:24.358453Z",
423+
"iopub.status.busy": "2024-05-31T05:14:24.358088Z",
424+
"iopub.status.idle": "2024-05-31T05:14:25.250005Z",
425+
"shell.execute_reply": "2024-05-31T05:14:25.249382Z"
426426
}
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},
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"outputs": [
@@ -436,7 +436,7 @@
436436
"\r\n",
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"please submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
439-
"xtp_run, version 2024-dev gitid: 421d44d (compiled May 30 2024, 20:16:45)\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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"\r\n",
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"Initializing calculator\r\n",
442442
"... kmcmultiple\r\n",

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