AiiDA plugin for bader code.
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
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
aiida_bader-0.0.5.tar.gz
(12.2 kB
view hashes)
Built Distribution
Close
Hashes for aiida_bader-0.0.5-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | df1dc501ead5ddef5c291dd84c8db72f62eebad3b09b8ac3a0a943127ed228b6 |
|
MD5 | 36c60d0edc4d16ca305bd0798f768442 |
|
BLAKE2b-256 | ecb8489ce45cf96b9b543025b787d1dae4d08f0e92acbb192b26672c9a12f4c4 |