Metadata-Version: 2.4
Name: baderkit
Version: 0.5.3
Summary: BaderKit is a python reimplementaion of the Henkelman Group's Bader code built on numba, numpy, and pymatgen.
Author-email: "Sam M. Weaver" <sammweaver@gmail.com>
License: BSD 3-Clause License
Project-URL: repository, https://github.com/SWeav02/baderkit
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3.11
Classifier: Operating System :: OS Independent
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE.txt
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Requires-Dist: numba<=0.61.2,>=0.59.0
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Provides-Extra: webapp
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Dynamic: license-file

# BaderKit

## About

BaderKit is a python implementation of Bader's Atomic Theory of Atoms in Molecules. It is largely based on the algorithms of [Henkelman et. al.](https://theory.cm.utexas.edu/henkelman/code/bader/) at UT Austin. The app is partially part of my PhD at UNC Chapel Hill in the [Warren Lab](https://materials-lab.io/) with funding from the [NSF's GRFP](https://nsfgrfp.org/), but is largely my own passion project aimed at making my life easier when developing other packages.

For information on installation and use, see the [docs](https://sweav02.github.io/baderkit/)

## Dependencies

The dependencies for this app are listed in the [pyproject.toml](https://github.com/SWeav02/baderkit/blob/main/pyproject.toml).
To make sure nothing breaks, the ranges are capped at the most recent versions as of July 2025. We will do our best to keep these up to date as new
versions of dependencies are released, but if you run into any issues, please create an [Issue](https://github.com/SWeav02/baderkit/issues)
on our github page.

## Contributing

If you are interested in this project and have suggestions, please use this repositories Issues or Discussions tab. Any suggestions or discussion would be deeply appreciated!
