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yanghan-microsoft committed Dec 26, 2024
1 parent 26b276d commit 4f46d8a
Showing 1 changed file with 5 additions and 3 deletions.
8 changes: 5 additions & 3 deletions cli/applications/phonon.py
Original file line number Diff line number Diff line change
Expand Up @@ -42,11 +42,12 @@ def predict_phonon(
supercell generation. If not set, will automatic generate super
-cell based on symmetry. Defaults to None.
"""
has_imaginary_list = []
pred_phonon_list = []
for atoms in tqdm(
atoms_list, total=len(atoms_list), desc="Predicting phonon properties"
):
phonon = PhononWorkflow(
ph = PhononWorkflow(
atoms=atoms,
find_prim=find_prim,
work_dir=work_dir,
Expand All @@ -55,10 +56,11 @@ def predict_phonon(
qpoints_mesh=qpoints_mesh,
max_atoms=max_atoms,
)
phonon.run()
has_imaginary, phonon = ph.run()
has_imaginary_list.append(has_imaginary)
pred_phonon_list.append(phonon)

return pred_phonon_list
return has_imaginary_list, pred_phonon_list


if __name__ == "__main__":
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