aiida-bader

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:

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;