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:
- Create a tagged release with bumped version and push it to the repository.
- 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
yakutovicha@gmail.com
Acknowledgements
This work is supported by: