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Documentation Update for votca/votca@f2e4039
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votca-bot committed Oct 17, 2024
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96 changes: 48 additions & 48 deletions .doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
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Expand All @@ -61,7 +61,7 @@
"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024.2-dev gitid: 30631ad (compiled Oct 11 2024, 05:12:01)\r\n",
"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
"\r\n",
"Runs excitation/charge transport tools\r\n",
"\r\n",
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"execution_count": 7,
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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024.2-dev gitid: 30631ad (compiled Oct 11 2024, 05:12:01)\r\n",
"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
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"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-10-11 5:13:59 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-10-11 5:13:59 Calculating ESP at CHELPG grid points"
"... ... 2024-10-17 0:47:39 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2024-10-17 0:47:39 Calculating ESP at CHELPG grid points"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"\r\n",
"... ... 2024-10-11 5:14:1 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.42549e-14\r\n",
"... ... 2024-10-17 0:47:41 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.41716e-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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"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2024.2-dev gitid: 30631ad (compiled Oct 11 2024, 05:12:01)\r\n",
"xtp_tools, version 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
"\r\n",
"Initializing tool\r\n",
"... spectrum Evaluating tool\r\n",
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Expand All @@ -483,7 +483,7 @@
"text": [
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11570/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
" df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n"
]
},
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73 changes: 37 additions & 36 deletions .doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
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"execution_count": 2,
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Expand All @@ -126,7 +126,7 @@
"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2024.2-dev gitid: 30631ad (compiled Oct 11 2024, 05:12:01)\r\n",
"xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... eanalyze\r\n",
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"execution_count": 3,
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"outputs": [
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"execution_count": 4,
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Expand All @@ -241,7 +241,7 @@
"text": [
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11611/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11626/2362228021.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
" df = pd.read_table(\"eanalyze.pairhist_e.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n"
]
},
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"execution_count": 5,
"metadata": {
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"outputs": [
Expand All @@ -318,7 +318,7 @@
"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2024.2-dev gitid: 30631ad (compiled Oct 11 2024, 05:12:01)\r\n",
"xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... ianalyze\r\n",
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"execution_count": 6,
"metadata": {
"execution": {
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}
},
"outputs": [
Expand All @@ -371,7 +371,7 @@
"text": [
"<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"<>:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11611/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
"/tmp/ipykernel_11626/886975016.py:2: SyntaxWarning: invalid escape sequence '\\s'\n",
" df = pd.read_table(\"ianalyze.ihist_h.out\", comment=\"#\", sep='\\s+',names=columns, skiprows=2)\n",
"/usr/lib/python3.12/site-packages/seaborn/axisgrid.py:854: FutureWarning: \n",
"\n",
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"execution_count": 7,
"metadata": {
"execution": {
"iopub.execute_input": "2024-10-11T05:14:12.528953Z",
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"outputs": [
Expand All @@ -439,7 +439,7 @@
"please read and cite: https://doi.org/10.21105/joss.06864\r\n",
"and submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2024.2-dev gitid: 30631ad (compiled Oct 11 2024, 05:12:01)\r\n",
"xtp_run, version 2024.2-dev gitid: f2e4039 (compiled Oct 17 2024, 00:44:28)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... kmcmultiple\r\n",
Expand All @@ -453,15 +453,16 @@
"name": "stdout",
"output_type": "stream",
"text": [
".... \r\n"
".... \r\n",
"... kmcmultiple\r\n",
" Using 1 threads"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"... kmcmultiple\r\n",
" Using 1 threads\r\n",
"\r\n",
" ... \r\n",
"-----------------------------------\r\n",
" KMC FOR MULTIPLE CHARGES\r\n",
Expand Down
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