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-0.0.3.tar.gz
(11.8 kB
view hashes)
Built Distribution
Close
Hashes for aiida_bader-0.0.3-py3-none-any.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | ed637919296439a975caea47f20b0473906ce8284bd264c75880362bd18a341f |
|
MD5 | 6326ccb0dc83c0e7b9e83506bbe8b8e8 |
|
BLAKE2b-256 | 1d3069a561ac0e8fa88f385190a4918f86118a4d020e7beb29a4fc56d548191e |