About

BaderKit aims to reproduce the algorithms available in the Henkelman group's excellent Fortran code, while utilizing Python's class oriented system to allow for easy extension to other projects. The code primarily uses Numba and NumPy to maintain comparable speed. Pymatgen is used under the hood to build out several core classes to improve ease of use.

So far, the following algorithms have been implemented.

• On Grid Comput. Mater. Sci. 36, 354-360 (2006)
• Near Grid J. Phys.: Condens. Matter 21, 084204 (2009)
• Weighted J. Chem. Phys. 134, 064111 (2011)

Note

Much of this package runs on Numba which compiles python code to machine code at runtime. The compiled code is cached after the first time it runs. As such, the first time you run a Bader algorithm it will be much slower than subsequent runs.