Open ondracka opened 4 months ago
https://nomad-lab.eu/prod/v1/gui/analyze/metainfo/nomad.datamodel.datamodel.EntryArchive/run/method/electronic/smearing/
relevant line form the output is occupation_type <type> <width> [order] See corresponding section in the manual about all supported values for type: https://fhi-aims.org/uploads/documents/FHI-aims.221103_1.pdf
occupation_type <type> <width> [order]
Width is a floating point number in eV, order is present only for methfessel-paxton smearing and we are not concerned with it.
It is parsed already and now saved into a code-specific field in the method section, so we just need to put it into the proper field in the method.electronic.smearing. there are only kind and width. Width is the value converted from eV to joules and kind might need translation from the FHI-Aims values (see the manual) to the NOMAD specific values: https://nomad-lab.eu/prod/v1/gui/analyze/metainfo/nomad.datamodel.datamodel.EntryArchive/run/method/electronic/smearing/kind
We should also get rid of the code-specific method fields definitions (x_fhi_aims_controlIn_occupation_type, x_fhi_aims_controlIn_occupation_width) in electronicparsers/fhiaims/metainfo/fhi_aims.py I think.
https://nomad-lab.eu/prod/v1/gui/analyze/metainfo/nomad.datamodel.datamodel.EntryArchive/run/method/electronic/smearing/
relevant line form the output is
occupation_type <type> <width> [order]See corresponding section in the manual about all supported values for type: https://fhi-aims.org/uploads/documents/FHI-aims.221103_1.pdfWidth is a floating point number in eV, order is present only for methfessel-paxton smearing and we are not concerned with it.
It is parsed already and now saved into a code-specific field in the method section, so we just need to put it into the proper field in the method.electronic.smearing. there are only kind and width. Width is the value converted from eV to joules and kind might need translation from the FHI-Aims values (see the manual) to the NOMAD specific values: https://nomad-lab.eu/prod/v1/gui/analyze/metainfo/nomad.datamodel.datamodel.EntryArchive/run/method/electronic/smearing/kind
We should also get rid of the code-specific method fields definitions (x_fhi_aims_controlIn_occupation_type, x_fhi_aims_controlIn_occupation_width) in electronicparsers/fhiaims/metainfo/fhi_aims.py I think.