Merge branch 'main' into speedup-ci

docs/source/development/plugin_registry.rst

@@ -21,7 +21,8 @@ To include your plugin in the registry, follow these steps:
         author: "Alice Doe"
         github: "https://github.com/alicedoe/aiidalab-qe-xyz"
         documentation: "https://aiidalab-qe-xyz.readthedocs.io/"
-        pip: "aiidalab-qe-xyz"
+        pip: "aiidalab-qe-xyz==version-of-the-code"
+        post-install: "post-install-command"
 
 3. Submit a Pull Request. Direct it to `this repository's Pull Requests section <https://github.com/aiidalab/aiidalab-qe/pulls>`_.
 
@@ -37,10 +38,16 @@ Plugin Entry Requirements
 
 - **github:** If provided, this should be the URL to the plugin's GitHub homepage.
 
-At least one of ``github`` or ``pip`` is required.
+At least one of ``github`` or ``pip`` is required. ``pip`` installation will be preferred if both are provided, and "==version-of-the-code" can be omitted (but strongly suggested, to ensure compatiblity).
 
 - **pip:** The PyPI package name for your plugin, useful for installation via pip. Example: ``aiida-quantum``.
 - **documentation:** The URL to your plugin's online documentation, such as ReadTheDocs.
 - **author:** The developer of the plugin.
-
-By following these guidelines, you can ensure your plugin is correctly listed and accessible within the AiiDAlab Quantum ESPRESSO app, facilitating its discovery and use by the community.
+- **post-install:** a post install Command Line Interface (CLI) command which should be defined inside your plugin if you needs it. For example in the ``aiidalab-qe-vibroscopy`` plugin, we automatically setup the phonopy code via this command. See below for more explanations.
+
+How to define a post install command in your plugin
+---------------------------------------------------------------------
+If you need to run a post-install command, you can define it in the CLI of your package. The command should be designed to be run as ``package-name post-install-command``.
+To define the CLI, you can use the ``__main__.py`` file in your source folder and the ``pyproject.toml`` file. You can refer to the `aiidalab-qe-vibroscopy <https://github.com/mikibonacci/aiidalab-qe-vibroscopy>`_ plugin for an example of how to do this.
+In that plugin, the automatic setup for the phonopy code is implemented. It assumes that the ``phonopy`` binary is already present on the machine, as the plugin will install it as a dependency.
+The post-install command will be triggered after the installation of the plugin (only) from the plugin list page of the Quantum ESPRESSO app.

plugin_list.ipynb

@@ -22,22 +22,20 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "import requests\n",
-    "import yaml\n",
+    "from pathlib import Path\n",
     "\n",
-    "# URL of the YAML file\n",
-    "filepath = 'https://raw.githubusercontent.com/aiidalab/aiidalab-qe/main/plugins.yaml'\n",
+    "import yaml\n",
     "\n",
-    "# Fetch the contents of the URL\n",
-    "response = requests.get(filepath)\n",
+    "# Get the current working directory\n",
+    "cwd = Path.cwd()\n",
+    "# Define a relative path\n",
+    "relative_path = 'plugins.yaml'\n",
+    "# Resolve the relative path to an absolute path\n",
+    "yaml_file = cwd / relative_path\n",
     "\n",
-    "# Check if the request was successful\n",
-    "if response.status_code == 200:\n",
-    "    # Load the YAML content\n",
-    "    data = yaml.safe_load(response.content)\n",
-    "    # Now 'data' contains the YAML file's contents as a Python object\n",
-    "else:\n",
-    "    print(f\"Failed to fetch the YAML file: HTTP {response.status_code}\")"
+    "# Load the YAML content\n",
+    "with yaml_file.open('r') as file:\n",
+    "    data = yaml.safe_load(file)"
    ]
   },
   {
@@ -54,7 +52,6 @@
     "from IPython.display import display\n",
     "\n",
     "\n",
-    "\n",
     "def is_package_installed(package_name):\n",
     "    import importlib\n",
     "    package_name = package_name.replace('-', '_')\n",
@@ -97,13 +94,19 @@
     "        return False\n",
     "\n",
     "\n",
-    "def install_package(package_name, pip, github, output_container, message_container, install_btn, remove_btn, accordion, index):\n",
+    "def install_package(package_name, pip, github, post_install, output_container, message_container, install_btn, remove_btn, accordion, index):\n",
     "    if pip:\n",
     "        command = [\"pip\", \"install\", pip, \"--user\"]\n",
     "    else:\n",
     "        command = [\"pip\", \"install\", \"git+\" + github, \"--user\"]\n",
     "    message_container.value = f\"\"\"<div style=\"color: #000000;\">Installing {package_name}...</div>\"\"\"\n",
     "    result = execute_command_with_output(command, output_container, install_btn, remove_btn)\n",
+    "    # Execute post install if defined in the plugin.yaml:\n",
+    "    if post_install: \n",
+    "        message_container.value += \"\"\"<div style=\"color: #008000;\">Post installation step...</div>\"\"\"\n",
+    "        command = [sys.executable, '-m', package_name.replace('-','_'), post_install]\n",
+    "        # Execute the command\n",
+    "        result = subprocess.run(command, capture_output=True, text=True)\n",
     "    # if the package was installed successfully\n",
     "    if result:\n",
     "        message_container.value += \"\"\"<div style=\"color: #008000;\">Initiating test to load the plugin...</div>\"\"\"\n",
@@ -183,7 +186,7 @@
     "    install_btn = ipw.Button(description=\"Install\", button_style='success', disabled=installed)\n",
     "    remove_btn = ipw.Button(description=\"Remove\", button_style='danger', disabled=not installed)\n",
     "\n",
-    "    install_btn.on_click(lambda btn, pn=plugin_name, pip=plugin_data.get('pip', None), github=plugin_data.get('github', ''), oc=output_container, mc=message_container, ib=install_btn, rb=remove_btn, ac=accordion, index=i: install_package(pn, pip, github, oc, mc, ib, rb, ac, index))\n",
+    "    install_btn.on_click(lambda btn, pn=plugin_name, pip=plugin_data.get('pip', None), github=plugin_data.get('github', ''), post = plugin_data.get('post_install', None), oc=output_container, mc=message_container, ib=install_btn, rb=remove_btn, ac=accordion, index=i: install_package(pn, pip, github, post, oc, mc, ib, rb, ac, index))\n",
     "    remove_btn.on_click(lambda btn, pn=plugin_name, oc=output_container, mc=message_container, ib=install_btn, rb=remove_btn, ac=accordion, index=i: run_remove_button(pn, oc, mc, ib, rb, ac, index))\n",
     "\n",
     "    box = ipw.VBox([\n",
@@ -200,6 +203,13 @@
     "display(accordion)"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  },
   {
    "cell_type": "code",
    "execution_count": null,

plugins.yaml

@@ -9,7 +9,8 @@ aiida-bader:
 aiidalab-qe-vibroscopy:
     description: Plugin to compute vibrational properties of materials via the aiida-vibroscopy AiiDA plugin
     author: Miki Bonacci, Andres Ortega Guerrero
-    github: https://github.com/mikibonacci/aiidalab-qe-vibroscopy
+    pip: aiidalab-qe-vibroscopy==1.0.1
+    post_install: setup-phonopy
 
 aiidalab-qe-muon:
     description: Plugin to compute muon stopping sites and related properties via the aiida-muon and aiida-musconv AiiDA plugins

setup.cfg

@@ -27,7 +27,7 @@ install_requires =
     aiida-core~=2.2,<3
     Jinja2~=3.0
     aiida-quantumespresso~=4.6
-    aiidalab-widgets-base[optimade]~=2.2.0
+    aiidalab-widgets-base[optimade]~=2.2.0,<2.4.0
     aiida-pseudo~=1.4
     filelock~=3.8
     importlib-resources~=5.2