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
CP2K support
aiida-bader provides a workflow for computing Bader charges from CP2K calculations. To use this workflow, you need to install the optional dependency with
pip install aiida-bader[cp2k]
Cite
If you use the AiiDAlab QE app in your research, please cite:
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
npj. Comput. Mater. 12, 72 (2026). https://doi.org/10.1038/s41524-025-01936-4
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;
2 maintainers
Metadata
2 maintainers
Release files for aiida-bader 0.2.3
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| aiida_bader-0.2.3.tar.gz | 20.0 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| aiida_bader-0.2.3-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 45.9 kB
Release files / aiida_bader-0.2.3.tar.gz
| Download URL | aiida_bader-0.2.3.tar.gz |
|---|---|
| Size | 20.0 kB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
12b92f7bad4f3c1d753643b7577ca12087ce14cf4799ae5df5a185b50007ca0a
|
|
BLAKE2b-256 checksum How to use checksums |
f457c0545af1b943be6d463b300e6fbc55731b97555d91a3f6eac0df48577d54
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.9.25
|
Release files / aiida_bader-0.2.3-py3-none-any.whl
| Download URL | aiida_bader-0.2.3-py3-none-any.whl |
|---|---|
| Size | 26.0 kB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
d79fca3701ed59d728b0649c6175da8acb30958c16e5abb37fba99693ad4e152
|
|
BLAKE2b-256 checksum How to use checksums |
bde1e8da32c081da2386d2790cbf53b58aa8b11ef84adb13b0a70b9268d241b3
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
| Uploaded via |
twine/6.2.0 CPython/3.9.25
|
