get_comp_ids#

mbgdml.utils.get_comp_ids(label, num_mol, add_to=None)[source]#

Prepares the list of component ids for a system with only one species.

Parameters:
  • label (int) – Species label.

  • num_mol (int) – Number of molecules of this type in the system.

  • add_to (list) – Component ids to append new ids to.

Returns:

Component ids for a structure.

Return type:

numpy.ndarray