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fixing bugs in the vibroworkchain #101

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merged 1 commit into from
Oct 22, 2024
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fixing bugs in the vibroworkchain #101

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7 changes: 5 additions & 2 deletions src/aiidalab_qe_vibroscopy/workflows/vibroworkchain.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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):
Expand Down Expand Up @@ -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."""
Expand Down
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