Publishing a plugin package

1. Choose a name

The naming convention for AiiDA plugin packages is aiida-mycode for the plugin distribution on PyPI and aiida_mycode for the corresponding python package, leading to the following folder structure:


Note: Python packages cannot contain dashes, thus the underscore.

2. Add to plugin registry

AiiDA plugin packages should be listed on the AiiDA plugin registry to avoid name-clashes with other plugins.

If you wish to get your plugin package listed on the official plugin registry, please provide the following keyword arguments as key-value pairs in a setup.json or setup.yaml file.

  • name

  • author

  • author_email

  • description

  • url

  • license

  • classifiers (optional)

  • version

  • install_requires

  • entry_points

  • scripts (optional)

It is recommended to have your file simply read the keyword arguments from the setup.json:

   setup.json       # or setup.yaml

Now, fork the plugin registry repository, fill in the information for your plugin package, and create a pull request.

3. Upload to PyPI

For packaging and distributing AiiDA plugins, we recommend to follow existing guidelines for packaging python, which include making the plugin available on the python package index. This makes it possible for users to simply pip install aiida-myplugin.

Our suggested layout:

aiida-compute/       top-folder containing you package and additional files
   aiida_compute/    The package that is to be installed
      ...       (optional) lists non-python files to be installed
   README.rst        (optional) description to be used by github etc and PyPI          installation script
   setup.json        contains requirements, metainformation, etc

Note: In principle, the aiida-compute folder could contain and install multiple python packages. We recommend against this practice, unless there are good reasons to keep multiple packages in the same repository.