oschuett / aiida-cp2k

The CP2K plugin for the AiiDA workflow and provenance engine.

AiiDA CP2K

AiiDA plugin for CP2K.

Installation

If you use pip, you can install it as:

pip install aiida-cp2k

To install the plugin in an editable mode, run:

git clone https://github.com/aiidateam/aiida-cp2k
cd aiida-cp2k
pip install -e .  # Also installs aiida, if missing (but not postgres/rabbitmq).

Links

• Documentation for the calculation examples and features of the plugin.
• Make an issue for bug reports, questions and suggestions.
• AiiDA to learn about AiiDA.
• CP2K to learn about CP2K.

For maintainers

To create a new release, clone the repository, install development dependencies with pip install '.[dev]', and then execute bumpver update --major/--minor/--patch. 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 override the release tag.

License

MIT

Contact

[e-mail]

Acknowledgements

This work is supported by:

• the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation;
• the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598;
• the swissuniversities P-5 project "Materials Cloud".