Documentation Update for votca/votca@334ac63

votca · Aug 30, 2024 · cb5ae45 · cb5ae45
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diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
diff --git a/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb b/.doctrees/nbsphinx/xtp-tutorials/DFTGWBSE_ENERGY.ipynb
@@ -43,10 +43,10 @@
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-     "iopub.status.idle": "2024-08-28T20:18:02.745601Z",
-     "shell.execute_reply": "2024-08-28T20:18:02.745056Z"
+     "iopub.execute_input": "2024-08-30T05:13:13.015593Z",
+     "iopub.status.busy": "2024-08-30T05:13:13.015215Z",
+     "iopub.status.idle": "2024-08-30T05:13:13.145407Z",
+     "shell.execute_reply": "2024-08-30T05:13:13.144841Z"
     }
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    "outputs": [
@@ -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 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Runs excitation/charge transport tools\r\n",
       "\r\n",
@@ -111,10 +111,10 @@
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    "metadata": {
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-     "iopub.status.idle": "2024-08-28T20:18:07.845471Z",
-     "shell.execute_reply": "2024-08-28T20:18:07.844880Z"
+     "iopub.execute_input": "2024-08-30T05:13:13.149027Z",
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+     "shell.execute_reply": "2024-08-30T05:13:18.221921Z"
     }
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    "outputs": [],
@@ -142,10 +142,10 @@
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-     "shell.execute_reply": "2024-08-28T20:18:08.081302Z"
+     "iopub.execute_input": "2024-08-30T05:13:18.226516Z",
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+     "shell.execute_reply": "2024-08-30T05:13:18.461841Z"
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    "outputs": [
@@ -175,10 +175,10 @@
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     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:08.084892Z",
-     "iopub.status.busy": "2024-08-28T20:18:08.084413Z",
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-     "shell.execute_reply": "2024-08-28T20:18:08.194372Z"
+     "iopub.execute_input": "2024-08-30T05:13:18.465724Z",
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@@ -222,10 +222,10 @@
    "execution_count": 5,
    "metadata": {
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-     "shell.execute_reply": "2024-08-28T20:18:08.306822Z"
+     "iopub.execute_input": "2024-08-30T05:13:18.579955Z",
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+     "shell.execute_reply": "2024-08-30T05:13:18.690034Z"
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    "outputs": [
@@ -254,10 +254,10 @@
    "execution_count": 6,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:08.310010Z",
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-     "shell.execute_reply": "2024-08-28T20:18:12.692851Z"
+     "iopub.execute_input": "2024-08-30T05:13:18.693229Z",
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@@ -285,10 +285,10 @@
    "execution_count": 7,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:12.696630Z",
-     "iopub.status.busy": "2024-08-28T20:18:12.696424Z",
-     "iopub.status.idle": "2024-08-28T20:18:15.367600Z",
-     "shell.execute_reply": "2024-08-28T20:18:15.366964Z"
+     "iopub.execute_input": "2024-08-30T05:13:23.110305Z",
+     "iopub.status.busy": "2024-08-30T05:13:23.109974Z",
+     "iopub.status.idle": "2024-08-30T05:13:25.799097Z",
+     "shell.execute_reply": "2024-08-30T05:13:25.798417Z"
     }
    },
    "outputs": [
@@ -303,7 +303,7 @@
       "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 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... partialcharges Evaluating tool\r\n",
@@ -317,23 +317,30 @@
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... 2024-8-28 20:18:12 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
-      "... ... 2024-8-28 20:18:12 Calculating ESP at CHELPG grid points"
+      "... ... 2024-8-30 5:13:23 Calculated Densities at Numerical Grid, Number of electrons is -2.37461e-08\r\n",
+      "... ... 2024-8-30 5:13:23 Calculating ESP at CHELPG grid points"
      ]
     },
     {
      "name": "stdout",
      "output_type": "stream",
      "text": [
       "\r\n",
-      "... ... 2024-8-28 20:18:15 Netcharge constrained to 0\r\n",
-      "... ...  Sum of fitted charges: 2.41786e-14\r\n",
+      "... ... 2024-8-30 5:13:25 Netcharge constrained to 0\r\n",
+      "... ...  Sum of fitted charges: 2.4189e-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",
       "\t\t dx = +0.7278 dy = -0.4713 dz = +0.4706 |d|^2 = +0.9733\r\n",
       "... ... El Dipole from exact qm density [e*bohr]:\r\n",
-      "\t\t dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681\r\n",
+      "\t\t dx = +0.7620 dy = -0.4941 dz = +0.4932 |d|^2 = +1.0681"
+     ]
+    },
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "\r\n",
       "... ... Written charges to methane.mps"
      ]
     }
@@ -355,10 +362,10 @@
    "execution_count": 8,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:15.370943Z",
-     "iopub.status.busy": "2024-08-28T20:18:15.370421Z",
-     "iopub.status.idle": "2024-08-28T20:18:15.505112Z",
-     "shell.execute_reply": "2024-08-28T20:18:15.504602Z"
+     "iopub.execute_input": "2024-08-30T05:13:25.802279Z",
+     "iopub.status.busy": "2024-08-30T05:13:25.802049Z",
+     "iopub.status.idle": "2024-08-30T05:13:25.937207Z",
+     "shell.execute_reply": "2024-08-30T05:13:25.936610Z"
     }
    },
    "outputs": [
@@ -373,7 +380,7 @@
       "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 2024.1-dev gitid: 334ac63 (compiled Aug 28 2024, 20:16:16)\r\n",
+      "xtp_tools, version 2024.1-dev gitid: 334ac63 (compiled Aug 30 2024, 05:11:24)\r\n",
       "\r\n",
       "Initializing tool\r\n",
       "... spectrum Evaluating tool\r\n",
@@ -415,10 +422,10 @@
    "execution_count": 9,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:15.508058Z",
-     "iopub.status.busy": "2024-08-28T20:18:15.507852Z",
-     "iopub.status.idle": "2024-08-28T20:18:17.302357Z",
-     "shell.execute_reply": "2024-08-28T20:18:17.301756Z"
+     "iopub.execute_input": "2024-08-30T05:13:25.940476Z",
+     "iopub.status.busy": "2024-08-30T05:13:25.940256Z",
+     "iopub.status.idle": "2024-08-30T05:13:27.715667Z",
+     "shell.execute_reply": "2024-08-30T05:13:27.715089Z"
     }
    },
    "outputs": [
@@ -470,10 +477,10 @@
    "execution_count": 10,
    "metadata": {
     "execution": {
-     "iopub.execute_input": "2024-08-28T20:18:17.305724Z",
-     "iopub.status.busy": "2024-08-28T20:18:17.305334Z",
-     "iopub.status.idle": "2024-08-28T20:18:18.347047Z",
-     "shell.execute_reply": "2024-08-28T20:18:18.346320Z"
+     "iopub.execute_input": "2024-08-30T05:13:27.719608Z",
+     "iopub.status.busy": "2024-08-30T05:13:27.719245Z",
+     "iopub.status.idle": "2024-08-30T05:13:28.777633Z",
+     "shell.execute_reply": "2024-08-30T05:13:28.777022Z"
     }
    },
    "outputs": [
@@ -483,7 +490,7 @@
      "text": [
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "<>:5: SyntaxWarning: invalid escape sequence '\\s'\n",
-      "/tmp/ipykernel_11585/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
+      "/tmp/ipykernel_11586/3151737206.py:5: SyntaxWarning: invalid escape sequence '\\s'\n",
       "  df = pd.read_table(\"methane_spectrum.dat\", comment=\"#\", sep='\\s+',names=columns)\n"
      ]
     },