diff --git a/cli/applications/phonon.py b/cli/applications/phonon.py index bba62d1..17acd23 100644 --- a/cli/applications/phonon.py +++ b/cli/applications/phonon.py @@ -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, @@ -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__":