Promolecular model based on BFit fits of atomic densities.
pip install .
pytest -v .from promolecular import Promolecular
promol = Promolecular(atom_nums, mol_coords, anion=False, cation=False)
density = promol.compute_density(pts array)
gradient = promol.compute_gradient(pts array)
esp = promol.compute_esp(pts array)