Phonopy cleanup (#2106)

Quantum-Accelerators · May 9, 2024 · 1a93ce8 · 1a93ce8
1 parent a851e2b
commit 1a93ce8
Showing 1 changed file with 4 additions and 6 deletions.
diff --git a/src/quacc/atoms/phonons.py b/src/quacc/atoms/phonons.py
@@ -62,19 +62,17 @@ def get_phonopy(
  """
  phonopy_kwargs = phonopy_kwargs or {}
 
- structure = AseAtomsAdaptor().get_structure(atoms)
- structure = SpacegroupAnalyzer(
- structure, symprec=symprec
+ symmetrized_structure = SpacegroupAnalyzer(
+ AseAtomsAdaptor().get_structure(atoms), symprec=symprec
  ).get_symmetrized_structure()
 
  if supercell_matrix is None and min_lengths is not None:
  supercell_matrix = np.diag(
- np.round(np.ceil(min_lengths / atoms.cell.lengths()))
+ np.round(np.ceil(min_lengths / np.array(symmetrized_structure.lattice.abc)))
  )
 
- phonopy_atoms = get_phonopy_structure(structure)
  phonon = phonopy.Phonopy(
- phonopy_atoms,
+ get_phonopy_structure(symmetrized_structure),
  symprec=symprec,
  supercell_matrix=supercell_matrix,
  **phonopy_kwargs,