BaderKit is a python reimplementaion of the Henkelman Group's Bader code built on numba, numpy, and pymatgen.
Reason this release was yanked:
versioning issues
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
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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