AiiDA-Bader
AiiDA plugin for Bader charge analysis.
Installation
To install from PyPI, simply execute:
pip install aiida-bader
or when installing from source:
git clone https://github.com/superstar54/aiida-bader
pip install aiida-bader
CP2K support
aiida-bader provides a workflow for computing Bader charges from CP2K calculations. To use this workflow, you need to install the optional dependency with
pip install aiida-bader[cp2k]
Cite
If you use the AiiDAlab QE app in your research, please cite:
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
npj. Comput. Mater. 12, 72 (2026). https://doi.org/10.1038/s41524-025-01936-4
Development
Running tests
To run the tests, simply clone and install the package locally with the [tests] optional dependencies:
git clone https://github.com/superstar54/aiida-bader .
cd aiida-bader
pip install -e .[tests] # install extra dependencies for test
pytest # run tests
Pre-commit
To contribute to this repository, please enable pre-commit so the code in commits are conform to the standards.
Simply install the repository with the pre-commit extra dependencies:
cd aiida-bader
pip install -e .[pre-commit]
pre-commit install
License
The aiida-bader plugin package is released under the MIT license.
See the LICENSE file for more details.
Acknowledgements
We acknowledge support from:
- the NCCR MARVEL funded by the Swiss National Science Foundation;
2 maintainers
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