Skip to content

Commit

Permalink
Documentation Update for votca/votca@a8ee80d
Browse files Browse the repository at this point in the history
  • Loading branch information
@votca-bot
votca-bot committed Sep 15, 2023
1 parent ba41f4c commit f34c612
Show file tree
Hide file tree
Showing 27 changed files with 12,965 additions and 12,965 deletions.
Binary file modified .doctrees/environment.pickle
View file
Binary file not shown.
98 changes: 49 additions & 49 deletions .doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
View file
Original file line number Diff line number Diff line change
Expand Up @@ -43,10 +43,10 @@
"execution_count": 1,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:08.269727Z",
"iopub.status.busy": "2023-09-10T22:17:08.269254Z",
"iopub.status.idle": "2023-09-10T22:17:08.402296Z",
"shell.execute_reply": "2023-09-10T22:17:08.401543Z"
"iopub.execute_input": "2023-09-15T05:20:32.622565Z",
"iopub.status.busy": "2023-09-15T05:20:32.622207Z",
"iopub.status.idle": "2023-09-15T05:20:32.755455Z",
"shell.execute_reply": "2023-09-15T05:20:32.754555Z"
}
},
"outputs": [
Expand All @@ -60,7 +60,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 10 2023, 22:14:23)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 15 2023, 05:17:30)\r\n",
"\r\n",
"Runs excitation/charge transport tools\r\n",
"\r\n",
Expand Down Expand Up @@ -110,10 +110,10 @@
"execution_count": 2,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:08.406255Z",
"iopub.status.busy": "2023-09-10T22:17:08.405646Z",
"iopub.status.idle": "2023-09-10T22:17:16.324917Z",
"shell.execute_reply": "2023-09-10T22:17:16.324090Z"
"iopub.execute_input": "2023-09-15T05:20:32.759514Z",
"iopub.status.busy": "2023-09-15T05:20:32.759026Z",
"iopub.status.idle": "2023-09-15T05:20:40.445914Z",
"shell.execute_reply": "2023-09-15T05:20:40.445128Z"
}
},
"outputs": [],
Expand Down Expand Up @@ -141,10 +141,10 @@
"execution_count": 3,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:16.329427Z",
"iopub.status.busy": "2023-09-10T22:17:16.329018Z",
"iopub.status.idle": "2023-09-10T22:17:16.569640Z",
"shell.execute_reply": "2023-09-10T22:17:16.568859Z"
"iopub.execute_input": "2023-09-15T05:20:40.450108Z",
"iopub.status.busy": "2023-09-15T05:20:40.449650Z",
"iopub.status.idle": "2023-09-15T05:20:40.691136Z",
"shell.execute_reply": "2023-09-15T05:20:40.690430Z"
}
},
"outputs": [
Expand Down Expand Up @@ -174,10 +174,10 @@
"execution_count": 4,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:16.574018Z",
"iopub.status.busy": "2023-09-10T22:17:16.573477Z",
"iopub.status.idle": "2023-09-10T22:17:16.688440Z",
"shell.execute_reply": "2023-09-10T22:17:16.687696Z"
"iopub.execute_input": "2023-09-15T05:20:40.694921Z",
"iopub.status.busy": "2023-09-15T05:20:40.694378Z",
"iopub.status.idle": "2023-09-15T05:20:40.809088Z",
"shell.execute_reply": "2023-09-15T05:20:40.808381Z"
}
},
"outputs": [
Expand Down Expand Up @@ -221,10 +221,10 @@
"execution_count": 5,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:16.692955Z",
"iopub.status.busy": "2023-09-10T22:17:16.692483Z",
"iopub.status.idle": "2023-09-10T22:17:16.805487Z",
"shell.execute_reply": "2023-09-10T22:17:16.804757Z"
"iopub.execute_input": "2023-09-15T05:20:40.812953Z",
"iopub.status.busy": "2023-09-15T05:20:40.812416Z",
"iopub.status.idle": "2023-09-15T05:20:40.925205Z",
"shell.execute_reply": "2023-09-15T05:20:40.924517Z"
}
},
"outputs": [
Expand Down Expand Up @@ -253,10 +253,10 @@
"execution_count": 6,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:16.809394Z",
"iopub.status.busy": "2023-09-10T22:17:16.808856Z",
"iopub.status.idle": "2023-09-10T22:17:23.343428Z",
"shell.execute_reply": "2023-09-10T22:17:23.342613Z"
"iopub.execute_input": "2023-09-15T05:20:40.929231Z",
"iopub.status.busy": "2023-09-15T05:20:40.928641Z",
"iopub.status.idle": "2023-09-15T05:20:47.437830Z",
"shell.execute_reply": "2023-09-15T05:20:47.437039Z"
}
},
"outputs": [],
Expand Down Expand Up @@ -284,10 +284,10 @@
"execution_count": 7,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:23.347903Z",
"iopub.status.busy": "2023-09-10T22:17:23.347337Z",
"iopub.status.idle": "2023-09-10T22:17:26.070270Z",
"shell.execute_reply": "2023-09-10T22:17:26.069563Z"
"iopub.execute_input": "2023-09-15T05:20:47.442060Z",
"iopub.status.busy": "2023-09-15T05:20:47.441611Z",
"iopub.status.idle": "2023-09-15T05:20:50.147168Z",
"shell.execute_reply": "2023-09-15T05:20:50.146455Z"
}
},
"outputs": [
Expand All @@ -301,17 +301,17 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 10 2023, 22:14:23)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 15 2023, 05:17:30)\r\n",
"\r\n",
"Initializing tool\r\n",
"... partialcharges Evaluating tool\r\n",
"... partialcharges Using 1 threads\r\n",
"... ... Loading QM data from methane.orb\r\n",
"... ... ===== Running on 1 threads ===== \r\n",
"... ... 2023-9-10 22:17:23 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2023-9-10 22:17:23 Calculating ESP at CHELPG grid points\r\n",
"... ... 2023-9-10 22:17:25 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.41959e-14\r\n",
"... ... 2023-9-15 5:20:47 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
"... ... 2023-9-15 5:20:47 Calculating ESP at CHELPG grid points\r\n",
"... ... 2023-9-15 5:20:50 Netcharge constrained to 0\r\n",
"... ... Sum of fitted charges: 2.413e-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",
Expand Down Expand Up @@ -339,10 +339,10 @@
"execution_count": 8,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:26.074536Z",
"iopub.status.busy": "2023-09-10T22:17:26.074000Z",
"iopub.status.idle": "2023-09-10T22:17:26.211697Z",
"shell.execute_reply": "2023-09-10T22:17:26.210992Z"
"iopub.execute_input": "2023-09-15T05:20:50.151050Z",
"iopub.status.busy": "2023-09-15T05:20:50.150588Z",
"iopub.status.idle": "2023-09-15T05:20:50.288562Z",
"shell.execute_reply": "2023-09-15T05:20:50.287856Z"
}
},
"outputs": [
Expand All @@ -356,7 +356,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 10 2023, 22:14:23)\r\n",
"xtp_tools, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 15 2023, 05:17:30)\r\n",
"\r\n",
"Initializing tool\r\n",
"... spectrum Evaluating tool\r\n",
Expand Down Expand Up @@ -398,10 +398,10 @@
"execution_count": 9,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:26.216609Z",
"iopub.status.busy": "2023-09-10T22:17:26.216069Z",
"iopub.status.idle": "2023-09-10T22:17:28.377648Z",
"shell.execute_reply": "2023-09-10T22:17:28.376923Z"
"iopub.execute_input": "2023-09-15T05:20:50.293186Z",
"iopub.status.busy": "2023-09-15T05:20:50.292734Z",
"iopub.status.idle": "2023-09-15T05:20:52.438350Z",
"shell.execute_reply": "2023-09-15T05:20:52.437642Z"
}
},
"outputs": [
Expand All @@ -422,7 +422,7 @@
"Requirement already satisfied: pillow>=6.2.0 in /usr/lib64/python3.11/site-packages (from matplotlib>=2.2->seaborn) (9.4.0)\r\n",
"Requirement already satisfied: pyparsing<3.1,>=2.3.1 in /usr/lib/python3.11/site-packages (from matplotlib>=2.2->seaborn) (3.0.9)\r\n",
"Requirement already satisfied: python-dateutil>=2.7 in /usr/lib/python3.11/site-packages (from matplotlib>=2.2->seaborn) (2.8.2)\r\n",
"Requirement already satisfied: pytz>=2020.1 in /usr/lib/python3.11/site-packages (from pandas>=0.23->seaborn) (2023.3)\r\n",
"Requirement already satisfied: pytz>=2020.1 in /usr/lib/python3.11/site-packages (from pandas>=0.23->seaborn) (2023.3.post1)\r\n",
"Requirement already satisfied: six>=1.5 in /usr/lib/python3.11/site-packages (from python-dateutil>=2.7->matplotlib>=2.2->seaborn) (1.16.0)\r\n"
]
}
Expand All @@ -436,10 +436,10 @@
"execution_count": 10,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:28.381506Z",
"iopub.status.busy": "2023-09-10T22:17:28.380960Z",
"iopub.status.idle": "2023-09-10T22:17:29.813393Z",
"shell.execute_reply": "2023-09-10T22:17:29.801845Z"
"iopub.execute_input": "2023-09-15T05:20:52.442127Z",
"iopub.status.busy": "2023-09-15T05:20:52.441673Z",
"iopub.status.idle": "2023-09-15T05:20:53.872131Z",
"shell.execute_reply": "2023-09-15T05:20:53.871651Z"
}
},
"outputs": [
Expand Down Expand Up @@ -506,7 +506,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.4"
"version": "3.11.5"
}
},
"nbformat": 4,
Expand Down
66 changes: 33 additions & 33 deletions .doctrees/nbsphinx/xtp-tutorials/LAMMPS_KMC.ipynb
View file
Original file line number Diff line number Diff line change
Expand Up @@ -35,10 +35,10 @@
"execution_count": 1,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:32.185670Z",
"iopub.status.busy": "2023-09-10T22:17:32.185328Z",
"iopub.status.idle": "2023-09-10T22:17:34.074046Z",
"shell.execute_reply": "2023-09-10T22:17:34.073362Z"
"iopub.execute_input": "2023-09-15T05:20:56.361198Z",
"iopub.status.busy": "2023-09-15T05:20:56.360857Z",
"iopub.status.idle": "2023-09-15T05:20:58.207947Z",
"shell.execute_reply": "2023-09-15T05:20:58.207260Z"
}
},
"outputs": [
Expand All @@ -59,7 +59,7 @@
"Requirement already satisfied: pillow>=6.2.0 in /usr/lib64/python3.11/site-packages (from matplotlib>=2.2->seaborn) (9.4.0)\r\n",
"Requirement already satisfied: pyparsing<3.1,>=2.3.1 in /usr/lib/python3.11/site-packages (from matplotlib>=2.2->seaborn) (3.0.9)\r\n",
"Requirement already satisfied: python-dateutil>=2.7 in /usr/lib/python3.11/site-packages (from matplotlib>=2.2->seaborn) (2.8.2)\r\n",
"Requirement already satisfied: pytz>=2020.1 in /usr/lib/python3.11/site-packages (from pandas>=0.23->seaborn) (2023.3)\r\n",
"Requirement already satisfied: pytz>=2020.1 in /usr/lib/python3.11/site-packages (from pandas>=0.23->seaborn) (2023.3.post1)\r\n",
"Requirement already satisfied: six>=1.5 in /usr/lib/python3.11/site-packages (from python-dateutil>=2.7->matplotlib>=2.2->seaborn) (1.16.0)\r\n"
]
}
Expand Down Expand Up @@ -91,10 +91,10 @@
"execution_count": 2,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:34.079751Z",
"iopub.status.busy": "2023-09-10T22:17:34.078427Z",
"iopub.status.idle": "2023-09-10T22:17:35.264180Z",
"shell.execute_reply": "2023-09-10T22:17:35.263465Z"
"iopub.execute_input": "2023-09-15T05:20:58.212431Z",
"iopub.status.busy": "2023-09-15T05:20:58.212082Z",
"iopub.status.idle": "2023-09-15T05:20:59.498473Z",
"shell.execute_reply": "2023-09-15T05:20:59.497764Z"
}
},
"outputs": [
Expand All @@ -108,7 +108,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 10 2023, 22:14:23)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 15 2023, 05:17:30)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... eanalyze\r\n",
Expand Down Expand Up @@ -146,10 +146,10 @@
"execution_count": 3,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:35.267920Z",
"iopub.status.busy": "2023-09-10T22:17:35.267705Z",
"iopub.status.idle": "2023-09-10T22:17:35.381908Z",
"shell.execute_reply": "2023-09-10T22:17:35.381187Z"
"iopub.execute_input": "2023-09-15T05:20:59.503445Z",
"iopub.status.busy": "2023-09-15T05:20:59.502892Z",
"iopub.status.idle": "2023-09-15T05:20:59.616810Z",
"shell.execute_reply": "2023-09-15T05:20:59.616080Z"
}
},
"outputs": [
Expand Down Expand Up @@ -183,10 +183,10 @@
"execution_count": 4,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:35.386102Z",
"iopub.status.busy": "2023-09-10T22:17:35.385561Z",
"iopub.status.idle": "2023-09-10T22:17:36.742172Z",
"shell.execute_reply": "2023-09-10T22:17:36.728085Z"
"iopub.execute_input": "2023-09-15T05:20:59.621771Z",
"iopub.status.busy": "2023-09-15T05:20:59.621218Z",
"iopub.status.idle": "2023-09-15T05:21:01.019667Z",
"shell.execute_reply": "2023-09-15T05:21:01.018955Z"
}
},
"outputs": [
Expand Down Expand Up @@ -242,10 +242,10 @@
"execution_count": 5,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:36.746459Z",
"iopub.status.busy": "2023-09-10T22:17:36.745369Z",
"iopub.status.idle": "2023-09-10T22:17:37.781994Z",
"shell.execute_reply": "2023-09-10T22:17:37.781277Z"
"iopub.execute_input": "2023-09-15T05:21:01.024197Z",
"iopub.status.busy": "2023-09-15T05:21:01.023128Z",
"iopub.status.idle": "2023-09-15T05:21:02.176960Z",
"shell.execute_reply": "2023-09-15T05:21:02.176241Z"
}
},
"outputs": [
Expand All @@ -259,7 +259,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 10 2023, 22:14:23)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 15 2023, 05:17:30)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... ianalyze\r\n",
Expand Down Expand Up @@ -293,10 +293,10 @@
"execution_count": 6,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:37.786893Z",
"iopub.status.busy": "2023-09-10T22:17:37.786357Z",
"iopub.status.idle": "2023-09-10T22:17:37.904156Z",
"shell.execute_reply": "2023-09-10T22:17:37.903618Z"
"iopub.execute_input": "2023-09-15T05:21:02.181847Z",
"iopub.status.busy": "2023-09-15T05:21:02.181270Z",
"iopub.status.idle": "2023-09-15T05:21:02.298576Z",
"shell.execute_reply": "2023-09-15T05:21:02.297814Z"
}
},
"outputs": [
Expand Down Expand Up @@ -339,10 +339,10 @@
"execution_count": 7,
"metadata": {
"execution": {
"iopub.execute_input": "2023-09-10T22:17:37.908937Z",
"iopub.status.busy": "2023-09-10T22:17:37.907488Z",
"iopub.status.idle": "2023-09-10T22:17:38.998413Z",
"shell.execute_reply": "2023-09-10T22:17:38.997700Z"
"iopub.execute_input": "2023-09-15T05:21:02.301911Z",
"iopub.status.busy": "2023-09-15T05:21:02.301410Z",
"iopub.status.idle": "2023-09-15T05:21:03.419283Z",
"shell.execute_reply": "2023-09-15T05:21:03.418559Z"
}
},
"outputs": [
Expand All @@ -356,7 +356,7 @@
"\r\n",
"please submit bugs to https://github.com/votca/votca/issues\r\n",
"\r\n",
"xtp_run, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 10 2023, 22:14:23)\r\n",
"xtp_run, version 2023-rc.2-dev gitid: a8ee80d (compiled Sep 15 2023, 05:17:30)\r\n",
"\r\n",
"Initializing calculator\r\n",
"... kmcmultiple\r\n",
Expand Down Expand Up @@ -457,7 +457,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.11.4"
"version": "3.11.5"
}
},
"nbformat": 4,
Expand Down
Loading

0 comments on commit f34c612

Please sign in to comment.