Metadata-Version: 2.4
Name: aiida-bader
Version: 0.1.3
Summary: Collections of node-based workflow created using aiida-workgraph.
Keywords: aiida,bader,quantum-espresso,cp2k
Author-email: Xing Wang <xingwang1991@gmail.com>
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Classifier: Development Status :: 1 - Planning
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering
License-File: LICENSE
Requires-Dist: aiida-core
Requires-Dist: aiida-workgraph
Requires-Dist: aiida-quantumespresso
Requires-Dist: aiida-cp2k
Requires-Dist: weas-widget>=0.1.25
Requires-Dist: table-widget>=0.0.3
Requires-Dist: sphinx_rtd_theme ; extra == "docs"
Requires-Dist: sphinx~=7.2 ; extra == "docs"
Requires-Dist: sphinx-copybutton~=0.5.0 ; extra == "docs"
Requires-Dist: sphinx-design~=0.5.0 ; extra == "docs"
Requires-Dist: sphinx-notfound-page~=1.0 ; extra == "docs"
Requires-Dist: sphinxext-rediraffe~=0.2.4 ; extra == "docs"
Requires-Dist: sphinx-intl~=2.1.0 ; extra == "docs"
Requires-Dist: myst-nb~=1.0.0 ; extra == "docs"
Requires-Dist: nbsphinx ; extra == "docs"
Requires-Dist: pre-commit~=2.2 ; extra == "pre-commit"
Requires-Dist: pylint~=2.17.4 ; extra == "pre-commit"
Requires-Dist: pytest~=7.0 ; extra == "tests"
Requires-Dist: pytest-cov~=2.7,<2.11 ; extra == "tests"
Project-URL: Documentation, https://aiida-bader.readthedocs.io
Project-URL: Source, https://github.com/superstar54/aiida-bader
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: tests

# 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;

<img src="docs/source/_static/images/MARVEL.png" width="250px" height="131px"/>

