ndaelman-hu
commented
1 year ago 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?
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