make_required_sites

libcasm.enumerate.make_required_sites(

phenomenal_clusters: list[Cluster],

local_orbits: list[list[list[Cluster]]],

)

Make the required sites for a point defect calculation.

Parameters:

• phenomenal_clusters (list[casmclust.Cluster]) – Phenomenal clusters.

• local_orbits (list[list[list[casmclust.Cluster]]]) – Local orbits, where local_orbits[i_equiv] is a list of orbits for the equivalent event i_equiv.

Returns:

required_sites – Sets of required sites for the point defect calculation, where required_sites[i] is the i-th set. For each set, it is required that the periodic images of the sites in the supercell are present without overlap.

Return type:

list[list[xtal.IntegralSiteCoordinate]]