Plugin Registry#

If you are either in the process of creating a new plugin or already have one developed, you’re encouraged to register your plugin here to become part of the official AiiDAlab Quantum ESPRESSO App plugin ecosystem.

Registering Your Plugin#

To include your plugin in the registry, follow these steps:

  1. Fork this repository.

  2. Add your plugin to the plugins.yaml file. Place your entry at the end of the file, following this example:

    Top-level key:
  title: "Description to show on top"
  description: "Quantum ESPRESSO plugin for XYZ by AiiDAlab."
  author: "Alice Doe"
  github: "https://github.com/alicedoe/aiidalab-qe-xyz"
  documentation: "https://aiidalab-qe-xyz.readthedocs.io/"
  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.

Plugin Entry Requirements#

Required Keys

  • Top-level key: The plugin’s distribution name, which should be lowercase and prefixed by aiidalab- or aiida-. For example, aiidalab-qe-coolfeature or aiidalab-neutron.

  • title: Brief title to show on top of the plugin entry. Should contain the main properties we can compute with the given plugin.

  • description: A brief description of your plugin. Can include more verbose informations with respect to the title.

Optional Keys

  • github: If provided, this should be the URL to the plugin’s GitHub homepage.

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.

  • 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 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.