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QuantumEspresso phonon calculations wrongly characterized #26

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ndaelman-hu opened this issue Jul 12, 2023 · 1 comment
Open

QuantumEspresso phonon calculations wrongly characterized #26

ndaelman-hu opened this issue Jul 12, 2023 · 1 comment
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@ndaelman-hu
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Calculations by Quantum Espresso Phonon have the correct program name attributed, but are classified as Geometry Optimizations instead, e.g. https://nomad-lab.eu/prod/v1/gui/user/datasets/dataset/id/Rj-pYuM1S3mOer8RM8KIGQ/entry/id/zbT5GbY68ZYoQdQMKEz-tZeH-oze

@ndaelman-hu ndaelman-hu added the bug Something isn't working label Jul 12, 2023
@ndaelman-hu ndaelman-hu self-assigned this Jul 12, 2023
@ndaelman-hu
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It appears that quantum_espresso_phonon/parser.py, despite being a workflow parser, is not writing out to any workflow section, but code-specific tags in method. Since the case above also has a geometry optimization in the same folder, it's getting confused. The quantum_espresso/parser.py is picking up the 9 dynamic files as relaxation steps... They are also correctly recognized by the phonon parser.

@ladinesa Should we update the phonon parser here to use workflow2 instead?

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