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src/aiidalab_qe_vibroscopy/workflows/vibroworkchain.py

Lines changed: 5 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -558,7 +558,7 @@ def get_builder_from_protocol(
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# MBO: I do not understand why I have to do this, but it works
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builder.phonon = builder_phonon
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builder.phonon.symmetry = overrides["symmetry"]
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builder.phonon.symmetry = orm.Float(overrides["symmetry"])
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# Adding the bands and pdos inputs.
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if structure.pbc != (True, True, True):
@@ -732,7 +732,10 @@ def vibrate(self):
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def should_run_phonopy(self):
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# Final phonopy is needed for modes 1 and 3;
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# namely, we compute bands, pdos and thermo.
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return "phonopy_bands_dict" in self.inputs
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return (
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"phonopy_bands_dict" in self.inputs
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and self.ctx[self.ctx.key].is_finished_ok
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)
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def run_phonopy(self):
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"""Run three `PhonopyCalculation` to get (after the calculations of force constants) bands, pdos, thermodynamic quantities."""

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