Collections of node-based workflow created using aiida-workgraph.
Project description
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
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;
Project details
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