Description:

aiidacp2k 2.0.0

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:

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".

License

For personal and professional use. You cannot resell or redistribute these repositories in their original state.

Share

• Share on Facebook
• Share on Twitter