Metadata-Version: 2.1
Name: aiida-cp2k
Version: 2.0.0b0
Summary: The official AiiDA plugin for CP2K.
Author: The AiiDA team
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Classifier: Development Status :: 5 - Production/Stable
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python :: 3
Requires-Dist: aiida-core>=2.0.0,<3.0.0
Requires-Dist: aiida-gaussian-datatypes
Requires-Dist: ase
Requires-Dist: ruamel.yaml>=0.16.5
Requires-Dist: cp2k-output-tools
Requires-Dist: bumpver==2022.1119 ; extra == "dev"
Requires-Dist: pgtest~=1.3 ; extra == "dev"
Requires-Dist: pytest~=6.0 ; extra == "dev"
Requires-Dist: pytest-cov~=2.11.1 ; extra == "dev"
Requires-Dist: coverage ; extra == "dev"
Requires-Dist: pre-commit~=2.19 ; extra == "dev"
Requires-Dist: sphinx ; extra == "docs"
Requires-Dist: sphinx-rtd-theme ; extra == "docs"
Requires-Dist: sphinxcontrib-contentui ; extra == "docs"
Requires-Dist: sphinxcontrib-details-directive ; extra == "docs"
Project-URL: Homepage, https://github.com/aiidateam/aiida-cp2k
Provides-Extra: dev
Provides-Extra: docs

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# AiiDA CP2K

[AiiDA](http://www.aiida.net/) plugin for [CP2K](https://www.cp2k.org/).

## 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](https://aiida-cp2k.readthedocs.io/en/latest/) for the calculation examples and features of the plugin.
* [Make an issue](https://github.com/aiidateam/aiida-cp2k/issues/new) for bug reports, questions and suggestions.
* [AiiDA](http://www.aiida.net/) to learn about AiiDA.
* [CP2K](https://www.cp2k.org/) 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

yakutovicha@gmail.com


## Acknowledgements

This work is supported by:
* the [MARVEL National Centre for Competency in Research](http://nccr-marvel.ch) funded by the [Swiss National Science Foundation](http://www.snf.ch/en);
* the [MaX European Centre of Excellence](http://www.max-centre.eu/) funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598;
* the [swissuniversities P-5 project "Materials Cloud"](https://www.materialscloud.org/swissuniversities).

<img src="miscellaneous/logos/MARVEL.png" alt="MARVEL" style="padding:10px;" width="150"/>
<img src="miscellaneous/logos/MaX.png" alt="MaX" style="padding:10px;" width="250"/>
<img src="miscellaneous/logos/swissuniversities.png" alt="swissuniversities" style="padding:10px;" width="250"/>

