check_supercells

check_supercells#

autoplex.data.phonons.utils.check_supercells(structure_list, structure_names=None, min_length=18, max_length=25, fallback_min_length=10, min_atoms=100, max_atoms=500, tolerance=0.1)[source]#

Check the supercell size.

Prints log output regarding the structures matching the supercell requirements.

Parameters:

  • structure_list (list[Structure]) – list of pymatgen Structure object.

  • structure_names (list[str]) – list of structure names.

  • min_length (float) – min length of the supercell that will be built.

  • max_length (float) – max length of the supercell that will be built.

  • max_atoms (int) – maximally allowed number of atoms in the supercell.

  • min_atoms (int) – minimum number of atoms in the supercell that shall be reached.

  • fallback_min_length (float) – fallback option for minimum length for exceptional cases

  • tolerance (float) – tolerance for min_atoms and max_atoms

Return type:

None