From 7d5c685f1753eb7c8fadc021b8c93050b06e8206 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 15 Mar 2024 12:28:55 -0500 Subject: [PATCH] Phonon workflow - generate displacements only in generate_structure() --- atomistics/workflows/phonons/workflow.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/atomistics/workflows/phonons/workflow.py b/atomistics/workflows/phonons/workflow.py index 24f45f69..65746850 100644 --- a/atomistics/workflows/phonons/workflow.py +++ b/atomistics/workflows/phonons/workflow.py @@ -185,13 +185,13 @@ def __init__( primitive_matrix=primitive_matrix, factor=factor, ) + self._phonopy_dict = {} + + def generate_structures(self): self.phonopy.generate_displacements( distance=self._displacement, number_of_snapshots=self._number_of_snapshots, ) - self._phonopy_dict = {} - - def generate_structures(self): return { "calc_forces": { ind: self._restore_magmoms(structuretoolkit.common.phonopy_to_atoms(sc))