semvec/pypi-packages huggingface dataset:
pybader 0.3.12
Threaded implementation of grid-based Bader charge analysis.
License: MIT
Requires Python: >=3.6
Keywords: grid-based,Bader,charge,analysis

Grid-based Bader charge analysis based on methods presented
in W. Tang, E. Sanville, and G. Henkelman A grid-based Bader analysis algorithm
without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009). Methods have
been updated to allow threading over multiple threads.