https://github.com/superstar54/aiida-bader

AiiDA plugin for Bader charge analysis
https://github.com/superstar54/aiida-bader

aiida bader charge cp2k quantum-espresso

Last synced: 12 days ago
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AiiDA plugin for Bader charge analysis

• Host: GitHub
• URL: https://github.com/superstar54/aiida-bader
• Owner: superstar54
• License: mit
• Created: 2023-10-04T08:24:13.000Z (over 1 year ago)
• Default Branch: main
• Last Pushed: 2024-05-10T07:02:00.000Z (8 months ago)
• Last Synced: 2024-05-11T07:24:42.311Z (8 months ago)
• Topics: aiida, bader, charge, cp2k, quantum-espresso
• Language: Python
• Homepage: https://aiida-bader.readthedocs.io/en/latest/
• Size: 373 KB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
# AiiDA-Bader

[![PyPI version](https://badge.fury.io/py/aiida-bader.svg)](https://badge.fury.io/py/aiida-bader)

[![Unit test](https://github.com/superstar54/aiida-bader/actions/workflows/ci.yaml/badge.svg)](https://github.com/superstar54/aiida-bader/actions/workflows/ci.yaml)

[![Docs status](https://readthedocs.org/projects/aiida-bader/badge)](http://aiida-bader.readthedocs.io/)

AiiDA plugin for [Bader](https://theory.cm.utexas.edu/henkelman/code/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:

```shell

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:

```shell

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](http://nccr-marvel.ch/) funded by the Swiss National Science Foundation;