Add job list page

delete.ipynb

@@ -0,0 +1,64 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# AiiDAlab QauntumESPRESSO App"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import urllib.parse as urlparse\n",
+    "\n",
+    "from aiida import load_profile\n",
+    "from aiida.tools import delete_nodes\n",
+    "\n",
+    "url = urlparse.urlsplit(jupyter_notebook_url) # noqa F821\n",
+    "query = urlparse.parse_qs(url.query)\n",
+    "pk = int(query['pk'][0])\n",
+    "\n",
+    "\n",
+    "def delete_node(pk):\n",
+    "    load_profile()\n",
+    "    ## delete the group\n",
+    "    _, was_deleted = delete_nodes([pk], dry_run=False)\n",
+    "\n",
+    "    if was_deleted:\n",
+    "\n",
+    "        print(f'Node {pk} deleted.')\n",
+    "\n",
+    "# Ask for confirmation\n",
+    "if input(f'Do you really want to delete node {pk}? [y/N] ').strip().lower() == 'y':\n",
+    "    delete_node(pk)\n",
+    "else:\n",
+    "    print('Deletion aborted.')"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

job_list.ipynb

@@ -0,0 +1,101 @@
+{
+ "cells": [
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# AiiDAlab QauntumESPRESSO App\n",
+    "\n",
+    "## Job List\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import ipywidgets as ipw\n",
+    "from aiida import load_profile\n",
+    "from aiida.tools.query.calculation import CalculationQueryBuilder\n",
+    "\n",
+    "load_profile()\n",
+    "\n",
+    "\n",
+    "process_label = \"QeAppWorkChain\"\n",
+    "projections = [\"pk\", \"ctime\", \"state\", \"label\"]\n",
+    "\n",
+    "\n",
+    "def query_data():\n",
+    "    builder = CalculationQueryBuilder()\n",
+    "    filters = builder.get_filters(\n",
+    "        process_label=process_label,\n",
+    "    )\n",
+    "    query_set = builder.get_query_set(\n",
+    "        filters=filters,\n",
+    "        order_by={\"ctime\": \"desc\"},\n",
+    "    )\n",
+    "    projected = builder.get_projected(\n",
+    "        query_set,\n",
+    "        projections=projections,\n",
+    "    )\n",
+    "    return projected\n",
+    "\n",
+    "\n",
+    "table = ipw.HTML()\n",
+    "\n",
+    "table.value = \"\"\"\n",
+    "        <style>\n",
+    "            .df { border: none; }\n",
+    "            .df tbody tr:nth-child(odd) { background-color: #e5e7e9; }\n",
+    "            .df tbody tr:nth-child(odd):hover { background-color:   #f5b7b1; }\n",
+    "            .df tbody tr:nth-child(even):hover { background-color:  #f5b7b1; }\n",
+    "            .df tbody td { min-width: 80px; text-align: center; border: none }\n",
+    "            .df th { text-align: center; border: none;  border-bottom: 1px solid black;}\n",
+    "        </style>\n",
+    "        \"\"\"\n",
+    "\n",
+    "# use pandas to create a dataframe from the query data\n",
+    "import pandas as pd\n",
+    "\n",
+    "df = pd.DataFrame(query_data()[1:], columns=projections)\n",
+    "\n",
+    "# add a column to the dataframe with a button to delete the archive\n",
+    "for index, row in df.iterrows():\n",
+    "    pk = row['pk']\n",
+    "    df.at[index, \"formula\"] = row['label'].split(\"structure\")[-0]\n",
+    "    df.at[index, \"relaxed\"] = \"is relaxed\" in row['label']\n",
+    "    df.at[index, \"properties\"] = row['label'].split(\"properties on\")[-1]\n",
+    "    df.at[index, 'Delete'] = f\"\"\"<a href=\"./delete.ipynb?pk={pk}\" target=\"_blank\">Delete</a>\"\"\"\n",
+    "    df.at[index, 'Inspect'] = f\"\"\"<a href=\"./qe.ipynb?pk={pk}\" target=\"_blank\">Inspect</a>\"\"\"\n",
+    "\n",
+    "# delete the label column\n",
+    "df = df.drop(columns=['label'])\n",
+    "\n",
+    "table.value += df.to_html(classes=\"df\", escape=False, index=False)\n",
+    "table"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.9.13"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 2
+}

qe.ipynb

@@ -38,6 +38,8 @@
     "except Exception:\n",
     "    pass\n",
     "\n",
+    "import urllib.parse as urlparse\n",
+    "\n",
     "import ipywidgets as ipw\n",
     "from aiidalab_widgets_base.bug_report import (\n",
     "    install_create_github_issue_exception_handler,\n",
@@ -65,7 +67,15 @@
     "    f'<p style=\"text-align:right;\">Copyright (c) 2023 AiiDAlab team (EPFL)&#8195Version: {__version__}</p>'\n",
     ")\n",
     "\n",
+    "url = urlparse.urlsplit(jupyter_notebook_url) # noqa F821\n",
+    "query = urlparse.parse_qs(url.query)\n",
+    "\n",
+    "\n",
     "app_with_work_chain_selector = App(qe_auto_setup=True)\n",
+    "# if a pk is provided in the query string, set it as the value of the work_chain_selector\n",
+    "if 'pk' in query:\n",
+    "    pk = int(query['pk'][0])\n",
+    "    app_with_work_chain_selector.work_chain_selector.value = pk\n",
     "\n",
     "output = ipw.Output()\n",
     "install_create_github_issue_exception_handler(\n",

start.py

@@ -6,9 +6,10 @@ def get_start_widget(appbase, jupbase, notebase):
         f"""
         <table>
         <tr>
-        <th style="text-align:center">Preferences</th>
+        <th style="text-align:center">Utils</th>
         <tr>
         <td valign="top"><ul>
+            <li><a href="{appbase}/job_list.ipynb" target="_blank">Job List</a></li>
             <li><a href="{appbase}/plugin_list.ipynb" target="_blank">Plugins</a></li>
         </ul></td>
         </tr>