Centralized notebook for managing AiiDA codes

code_setup.ipynb

@@ -0,0 +1,200 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from aiida import load_profile\n",
+    "\n",
+    "load_profile();"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {
+    "vscode": {
+     "languageId": "html"
+    }
+   },
+   "outputs": [],
+   "source": [
+    "%%html\n",
+    "\n",
+    "<style>\n",
+    "  .output_subarea {\n",
+    "    max-width: none !important;\n",
+    "  }\n",
+    "  .header-tr {\n",
+    "    column-gap: 5px;\n",
+    "  }\n",
+    "  .th {\n",
+    "    padding: 2px 5px;\n",
+    "    font-weight: bold;\n",
+    "    color: #fff;\n",
+    "    text-align: center;\n",
+    "    background-color: #000;\n",
+    "  }\n",
+    "  .tr:hover {\n",
+    "    background-color: #f5f5f5;\n",
+    "  }\n",
+    "  hr {\n",
+    "    border-top: 1px solid #d3d3d3;\n",
+    "  }\n",
+    "</style>\n"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "# AiiDAlab code setup\n",
+    "\n",
+    "This page provides an interface for creating and managing AiiDA codes on local or remote machines.\n"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "<hr>\n",
+    "\n",
+    "## Create new code\n",
+    "\n",
+    "To create a new AiiDA code for use in a calculation, follow these steps:\n",
+    "\n",
+    "#### Quick setup (using [AiiDA resource registry](https://github.com/aiidateam/aiida-resource-registry) recipes)\n",
+    "\n",
+    "1. Select the domain of your remote machine\n",
+    "2. Select the computer recipe\n",
+    "3. Select the code recipe\n",
+    "4. Complete the remaining fields (these depend on the combination selected in steps 1-3)\n",
+    "5. Click **Quick setup**\n",
+    "\n",
+    "#### Manual setup (create new resources from scratch)\n",
+    "\n",
+    "1. Tick the checkbox above the **Quick setup** button\n",
+    "2. Follow along with the provided instructions\n",
+    "\n",
+    "Newly created codes will be available in the **Available codes** section, as well as in code selectors provided in various apps.\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import ipywidgets as ipw\n",
+    "from aiidalab_widgets_base.computational_resources import ResourceSetupBaseWidget\n",
+    "from aiidalab_widgets_base.utils import StatusHTML\n",
+    "\n",
+    "setup_message = StatusHTML(clear_after=15)\n",
+    "\n",
+    "widget = ResourceSetupBaseWidget()\n",
+    "ipw.dlink(\n",
+    "    (widget, \"message\"),\n",
+    "    (setup_message, \"message\"),\n",
+    ")\n",
+    "\n",
+    "ipw.VBox(\n",
+    "    children=[\n",
+    "        widget,\n",
+    "        setup_message,\n",
+    "    ]\n",
+    ")"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "<hr>\n",
+    "\n",
+    "## Available codes\n",
+    "\n",
+    "Below are the available codes in the AiiDA database. Use the controls to filter the list by label, executable path, and visibility. You can mark individual codes as _hidden_ to exclude them from code selectors used in apps (note that some apps may enforce the inclusion of hidden codes). Click **Unhide all** to include all codes. If codes are deleted from the database, click **Refresh codes** to reflect the change in the list.\n"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from home.code_setup import create_paginated_table, fetch_code_data\n",
+    "\n",
+    "output = ipw.Output()\n",
+    "\n",
+    "\n",
+    "def render():\n",
+    "    data = fetch_code_data()\n",
+    "    paginated_table = create_paginated_table(data)\n",
+    "    output.clear_output()\n",
+    "    with output:\n",
+    "        display(paginated_table)\n",
+    "\n",
+    "\n",
+    "refresh_button = ipw.Button(\n",
+    "    description=\"Refresh codes\",\n",
+    "    button_style=\"primary\",\n",
+    "    icon=\"refresh\",\n",
+    "    tooltip=\"Refresh the list of codes\",\n",
+    "    layout=ipw.Layout(width=\"fit-content\"),\n",
+    ")\n",
+    "refresh_button.on_click(lambda _: render())\n",
+    "\n",
+    "display(\n",
+    "    ipw.VBox(\n",
+    "        children=[\n",
+    "            refresh_button,\n",
+    "            output,\n",
+    "        ]\n",
+    "    )\n",
+    ")\n",
+    "\n",
+    "render()"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "def on_code_setup_message_change(change):\n",
+    "    if \"created\" in change[\"new\"]:\n",
+    "        render()\n",
+    "\n",
+    "\n",
+    "widget.aiida_code_setup.observe(\n",
+    "    on_code_setup_message_change,\n",
+    "    \"message\",\n",
+    ")"
+   ]
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "base",
+   "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
+}