diff --git a/atomistics/workflows/phonons/workflow.py b/atomistics/workflows/phonons/workflow.py index fa8b50c3..7ac8f1ac 100644 --- a/atomistics/workflows/phonons/workflow.py +++ b/atomistics/workflows/phonons/workflow.py @@ -187,13 +187,13 @@ def __init__( primitive_matrix=primitive_matrix, factor=factor, ) + self._phonopy_dict = {} + + def generate_structures(self) -> dict: self.phonopy.generate_displacements( distance=self._displacement, number_of_snapshots=self._number_of_snapshots, ) - self._phonopy_dict = {} - - def generate_structures(self) -> dict: return { "calc_forces": { ind: self._restore_magmoms(structuretoolkit.common.phonopy_to_atoms(sc))