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Documentation Update for votca/votca@f2e4039 
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‎.doctrees/environment.pickle

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

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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
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"and submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
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"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Nov 8 2024, 05:12:14)\r\n",
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"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Nov 15 2024, 05:24:10)\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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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
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"and submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
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"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Nov 8 2024, 05:12:14)\r\n",
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"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Nov 15 2024, 05:24:10)\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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"\r\n",
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"... ... 2024-11-8 5:14:11 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
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"... ... 2024-11-8 5:14:11 Calculating ESP at CHELPG grid points"
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"... ... 2024-11-15 5:26:13 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
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"... ... 2024-11-15 5:26:13 Calculating ESP at CHELPG grid points"
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"\r\n",
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"... ... 2024-11-8 5:14:14 Netcharge constrained to 0\r\n",
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"... ... Sum of fitted charges: 2.41751e-14\r\n",
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"... ... 2024-11-15 5:26:15 Netcharge constrained to 0\r\n",
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"... ... Sum of fitted charges: 2.40849e-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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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
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"and submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
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"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Nov 8 2024, 05:12:14)\r\n",
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"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Nov 15 2024, 05:24:10)\r\n",
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"\r\n",
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"Initializing tool\r\n",
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"... spectrum Evaluating tool\r\n",
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"<>: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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"Requirement already satisfied: cycler>=0.10 in /usr/lib/python3.13/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (0.11.0)\r\n",
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"Requirement already satisfied: pyparsing>=2.3.1 in /usr/lib/python3.13/site-packages (from matplotlib!=3.6.1,>=3.4->seaborn) (3.1.2)\r\n"
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"Requirement already satisfied: pytz>=2020.1 in /usr/lib/python3.13/site-packages (from pandas>=1.2->seaborn) (2024.2)\r\n",
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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
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"and submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
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"\r\n",
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"shell.execute_reply": "2024-11-08T05:14:22.306936Z"
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"iopub.execute_input": "2024-11-15T05:26:24.001559Z",
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"iopub.status.busy": "2024-11-15T05:26:24.001370Z",
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"iopub.status.idle": "2024-11-15T05:26:24.159960Z",
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"shell.execute_reply": "2024-11-15T05:26:24.159390Z"
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}
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},
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"outputs": [
@@ -359,7 +359,7 @@
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"text": [
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"<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
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"<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
362-
"/tmp/ipykernel_11569/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
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"/tmp/ipykernel_11574/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\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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"/usr/lib/python3.13/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
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"\n",
@@ -409,10 +409,10 @@
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"execution_count": 7,
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"metadata": {
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"execution": {
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"iopub.execute_input": "2024-11-08T05:14:22.310328Z",
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"iopub.status.busy": "2024-11-08T05:14:22.309862Z",
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"iopub.status.idle": "2024-11-08T05:14:23.194318Z",
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"shell.execute_reply": "2024-11-08T05:14:23.193700Z"
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"iopub.execute_input": "2024-11-15T05:26:24.162365Z",
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"iopub.status.busy": "2024-11-15T05:26:24.162178Z",
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"iopub.status.idle": "2024-11-15T05:26:25.050607Z",
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"shell.execute_reply": "2024-11-15T05:26:25.049991Z"
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}
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},
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"outputs": [
@@ -427,7 +427,7 @@
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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
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"and submit bugs to https://github.com/votca/votca/issues\r\n",
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"\r\n",
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"xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Nov 8 2024, 05:12:14)\r\n",
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"xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Nov 15 2024, 05:24:10)\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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