pymatgen.io.abinit.strategies module

Strategy objects for creating ABINIT calculations.

num_valence_electrons(pseudos, structure)[source]

Compute the number of valence electrons from a list of pseudopotentials and the crystalline structure.

Parameters:
  • pseudos – List of strings, list of of pseudos or PseudoTable instance.
  • structure – Pymatgen structure.
Raises:
  • ValueError if cannot find a pseudo in the input pseudos or if the
  • input list contains more than one pseudo for the chemical symbols appearing in structure.