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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.

License

MIT

Contact

yakutovicha@gmail.com

Acknowledgements

This work is supported by:

MARVEL

MaX

swissuniversities