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) – Minimum length of the supercell that will be built.
max_length (float) – Maximum 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