empty_spheres

Full name: ase2sprkkr.bindings.empty_spheres.empty_spheres

ase2sprkkr.bindings.empty_spheres.empty_spheres(atoms, method='auto', **kwargs)

Return centres and radii of empty spheres to add.

method='auto' uses the optional es_finder backend when both es_finder and Pymatgen are importable, otherwise it uses the ase2sprkkr “in-house” method taken from XBand. es_finder is not publicly available package. An explicitly requested but unavailable es_finder backend also falls back to the in-house implementation, after emitting a warning.