BaderKit is a python reimplementaion of the Henkelman Group's Bader code built on numba, numpy, and pymatgen.
Project description
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. at UT Austin. The app is partially part of my PhD at UNC Chapel Hill in the Warren Lab with funding from the NSF's GRFP, 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
Dependencies
The dependencies for this app are listed in the 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 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!
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