diff --git a/src/aiidalab_qe_vibroscopy/workflows/vibroworkchain.py b/src/aiidalab_qe_vibroscopy/workflows/vibroworkchain.py index be7cd7d..61d8cd9 100644 --- a/src/aiidalab_qe_vibroscopy/workflows/vibroworkchain.py +++ b/src/aiidalab_qe_vibroscopy/workflows/vibroworkchain.py @@ -558,7 +558,7 @@ def get_builder_from_protocol( # MBO: I do not understand why I have to do this, but it works builder.phonon = builder_phonon - builder.phonon.symmetry = overrides["symmetry"] + builder.phonon.symmetry = orm.Float(overrides["symmetry"]) # Adding the bands and pdos inputs. if structure.pbc != (True, True, True): @@ -732,7 +732,10 @@ def vibrate(self): def should_run_phonopy(self): # Final phonopy is needed for modes 1 and 3; # namely, we compute bands, pdos and thermo. - return "phonopy_bands_dict" in self.inputs + return ( + "phonopy_bands_dict" in self.inputs + and self.ctx[self.ctx.key].is_finished_ok + ) def run_phonopy(self): """Run three `PhonopyCalculation` to get (after the calculations of force constants) bands, pdos, thermodynamic quantities."""