| Name | aiida-bader JSON |
| Version |
0.0.11
JSON |
| download |
| home_page | None |
| Summary | Collections of node-based workflow created using aiida-workgraph. |
| upload_time | 2024-10-10 09:01:58 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3.9 |
| license | None |
| keywords |
aiida
bader
quantum-espresso
cp2k
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
# AiiDA-Bader
[](https://badge.fury.io/py/aiida-bader)
[](https://github.com/superstar54/aiida-bader/actions/workflows/ci.yaml)
[](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"/>
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