The official AiiDA plugin for CP2K.
Project description
AiiDA 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
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".
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