matscipy.calculators.mcfm.mcfm_parallel.mcfm_parallel_control

Functions

get_cluster_data([atoms, clusterData, mcfm_pot])

Obtain a list of cluster data with calculations being done in parallel

matscipy.calculators.mcfm.mcfm_parallel.mcfm_parallel_control.get_cluster_data(atoms=None, clusterData=None, mcfm_pot=None)

Obtain a list of cluster data with calculations being done in parallel

Parameters:

• atoms (ase.Atoms) – atoms object representing the structure

• clusterData (list) – List of empty objects to be filled with clusterData instances

• mcfm_pot (matscipy.calculators.mcfm.MultiClusterForceMixing) – qmmm potential