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0.2.3

PyPI

aiida-bader

Collections of node-based workflow created using aiida-workgraph.

Published12 Oct 2026

Direct dependencies19

Transitive dependenciesNot calculated

README

Version 0.2.3 documentation

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:

Wang, X., Bainglass, E., Bonacci, M., Ortega-Guerrero, A. et al.
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;

Downloads & popularity

Awaiting observations

No metric observations yet

Download counts and popularity will appear here as the collector receives them.

Declared dependencies 19

Native requirements

19 direct targetsNot calculated transitive count

Package / target	Requirement	Relationship
aiida-core Environment { "extras": "", "marker": null, "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`aiida-core<3,>=2.3`	runtime
aiida-workgraph Environment { "extras": "", "marker": null, "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`aiida-workgraph<1,>=0.4`	runtime
aiida-quantumespresso Environment { "extras": "", "marker": null, "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`aiida-quantumespresso<6,>=4.11`	runtime
weas-widget Environment { "extras": "", "marker": null, "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`weas-widget<1,>=0.1.25`	runtime
table-widget Environment { "extras": "", "marker": null, "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`table-widget<1,>=0.0.3`	runtime
aiida-cp2k Environment { "extras": "", "marker": "extra == \"cp2k\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`aiida-cp2k; extra == "cp2k"`	runtime
sphinx_rtd_theme Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`sphinx_rtd_theme; extra == "docs"`	runtime
sphinx Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`sphinx~=7.2; extra == "docs"`	runtime
sphinx-copybutton Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`sphinx-copybutton~=0.5.0; extra == "docs"`	runtime
sphinx-design Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`sphinx-design~=0.5.0; extra == "docs"`	runtime
sphinx-notfound-page Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`sphinx-notfound-page~=1.0; extra == "docs"`	runtime
sphinxext-rediraffe Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`sphinxext-rediraffe~=0.2.4; extra == "docs"`	runtime
sphinx-intl Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`sphinx-intl~=2.1.0; extra == "docs"`	runtime
myst-nb Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`myst-nb~=1.0.0; extra == "docs"`	runtime
nbsphinx Environment { "extras": "", "marker": "extra == \"docs\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`nbsphinx; extra == "docs"`	runtime
pre-commit Environment { "extras": "", "marker": "extra == \"pre-commit\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`pre-commit~=2.2; extra == "pre-commit"`	runtime
pylint Environment { "extras": "", "marker": "extra == \"pre-commit\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`pylint~=2.17.4; extra == "pre-commit"`	runtime
pytest Environment { "extras": "", "marker": "extra == \"tests\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`pytest~=7.0; extra == "tests"`	runtime
pytest-cov Environment { "extras": "", "marker": "extra == \"tests\"", "requires_python": ">=3.9", "evaluation": "NOT_EVALUATED" }	`pytest-cov<2.11,~=2.7; extra == "tests"`	runtime