AiiDAlab Widgets

AiiDAlab applications typically involve some of following steps:

• Prepare the input for a calculation (e.g. an atomic structure).
• Select computational resources and submit a calculation to AiiDA.
• Monitor a running calculation.
• Find and analyze the results of a calculation.

The AiiDAlab widgets help with these common tasks.

Documentation

Hosted on aiidalab-widgets-base.readthedocs.io.

For maintainers

To create a new release, clone the repository, install development dependencies with pip install -e '.[dev]', and then execute bumpver update [--major|--minor|--patch] [--tag-num --tag [alpha|beta|rc]]. 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 and publishes it on PyPI.

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.
• This package follows semantic versioning.

License

MIT

Citation

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

A. V. Yakutovich et al., Comp. Mat. Sci. 188, 110165 (2021). DOI:10.1016/j.commatsci.2020.110165

Contact

[email protected]

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.