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Phonon workflow - generate displacements only in generate_structure() #223

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Merged
jan-janssen merged 3 commits into from
Mar 18, 2024
Merged

Phonon workflow - generate displacements only in generate_structure() #223

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Phonon workflow - generate displacements only in generate_structure()
jan-janssen Mar 15, 2024
7d546ee
Merge remote-tracking branch 'origin/main' into phonon_dis
jan-janssen Mar 15, 2024
3ba5b89
Merge branch 'main' into phonon_dis
jan-janssen Mar 18, 2024
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6 changes: 3 additions & 3 deletions atomistics/workflows/phonons/workflow.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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))
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