AiiDAlab package

The aiidalab package manages AiiDAlab applications within the AiiDAlab Docker stack. It contains API and CLI interface to install/uninstall apps from the AiiDAlab App registry or directly from Git repositories. It also contains the code for building the App Registry, although the actual registry data are housed and deployed in a aiidalab-registry repository.

Installation

Install latest version from pypi:

pip install aiidalab

or from the conda-forge conda channel:

conda install -c conda-forge aiidalab

Documentation

The documentation can be found on the following web page.

For maintainers

To create a new release, clone the repository, install development dependencies with pip install -e '.[dev]', and then execute bumpver update. This will:

1. Create a tagged release with bumped version and push it to the repository.
2. Trigger a GitHub actions workflow that creates a GitHub release.

Additional notes:

• Use the --dry option to preview the release change.
• The release tag (e.g. a/b/rc) is determined from the last release. Use the --tag option to switch the release tag.

License

MIT

Citation

Users of AiiDAlab are kindly asked to cite the following publication in their own work:

• A. V. Yakutovich, D. Hollas, E. Bainglass, J. Yu et al., Digit. Discov. 5, 2310-2324 (2026). DOI:10.1039/D5DD00567A
• A. V. Yakutovich, K. Eimre, O. Schütt et al., Comp. Mat. Sci. 188, 110165 (2021). DOI:10.1016/j.commatsci.2020.110165

Contact

aiidalab@materialscloud.org

Acknowledgements

This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation, as well as by the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.