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Documentation Update for votca/votca@62f254a 
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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: f9ac5e0 (compiled May 1 2024, 02:03:16)\r\n",
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"xtp_tools, version 2024-dev gitid: 62f254a (compiled May 1 2024, 12:40:44)\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: f9ac5e0 (compiled May 1 2024, 02:03:16)\r\n",
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"xtp_tools, version 2024-dev gitid: 62f254a (compiled May 1 2024, 12:40:44)\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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"... partialcharges Using 1 threads\r\n",
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"... ... Loading QM data from methane.orb\r\n",
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"... ... ===== Running on 1 threads ===== \r\n",
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"... ... 2024-5-1 2:5:29 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
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"... ... 2024-5-1 2:5:29 Calculating ESP at CHELPG grid points\r\n",
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"... ... 2024-5-1 2:5:32 Netcharge constrained to 0\r\n",
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"... ... Sum of fitted charges: 2.42063e-14\r\n",
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"... ... 2024-5-1 12:43:1 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
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"... ... 2024-5-1 12:43:1 Calculating ESP at CHELPG grid points\r\n",
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"... ... 2024-5-1 12:43:4 Netcharge constrained to 0\r\n",
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"... ... Sum of fitted charges: 2.41751e-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: f9ac5e0 (compiled May 1 2024, 02:03:16)\r\n",
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"xtp_tools, version 2024-dev gitid: 62f254a (compiled May 1 2024, 12:40:44)\r\n",
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"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
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"/tmp/ipykernel_15117/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
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"\n",

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

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" df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
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" df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\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: f9ac5e0 (compiled May 1 2024, 02:03:16)\r\n",
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"xtp_run, version 2024-dev gitid: 62f254a (compiled May 1 2024, 12:40:44)\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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