neighbormodels.neighbors.add_subspecie_labels_if_missing¶
-
add_subspecie_labels_if_missing
(cell_structure: pymatgen.core.structure.Structure) → pymatgen.core.structure.Structure[source]¶ Makes a copy of
cell_structure
and then checks ifcell_structure
has the subspecie site property. If it does, then return the copy as-is, otherwise label each site of the copy using the site’s atomic specie name and then return it.Parameters: cell_structure – A pymatgen Structure
object.Returns: An exact copy of the input cell_structure
object with subspecie labels added, if missing.