spglib

Full name: ase2sprkkr.bindings.spglib

Description

Wrapper for spglib for computing symmetry of a primitive cell

Functions

spglib_dataset(atoms[, atomic_numbers, ...])

Return the object that describe equivalence classes of the atoms from the given Atoms object (i.e. in one equivalence class will be the atoms with the same atomic number, occupation, etc.).

spglib_dataset_wrapper(dataset)

Backward compatibility

tag_sites(atoms, consider_old, return_mapping)

Return array of class-equivalence-numbers of sites of a given Atoms object