FAIRmat-NFDI / nomad-parser-plugins-simulation / 28880824444

76%

develop: 77%

Build Type

Pull #170

github

Committed by ndaelman-hu

Commit Message

Address review feedback on h5md, Octopus, Wannier90, Yambo, and GPAW parsers

- h5md: guarantee parser handles close on conversion errors via
  try/finally in `write_to_archive` (per-call closing would tear down
  the shared h5 handle mid-parse)
- Octopus: check file existence before `ase.read` in the coordinate
  and geometry-step loops instead of relying on the exception path
- Wannier90: fix the `energy_fermi` quantity regex in `WInParser`
  (`\n\r` never matches), superseding the manual re-read fallback and
  the `get_reference_energy` accessor; keep writer-provided aux data
  (`k_path`, reference energies) in private parser attributes instead
  of injecting synthetic keys into parsed `data`
- Wannier90: replace the `getattr` workflow guard with an explicit
  `None` check on the resolved DFT archive
- Yambo: pass `valence_conduction`/`valence`/`conduction` as
  annotation arguments to `get_band_gaps`; drop `hasattr` guards and
  annotate the nested reference-energy helper
- GPAW: use `self.data_object` (the initialized file-parser handle)
  throughout `GPWParser`; move single-use constants into
  `get_eigenvalues`; normalize ULM band-path payloads to plain dicts
  in `GPWFileParser._get_band_paths` so the transformer sheds its
  callable/dict guards

Pull Request Pull Request #170: Migration of fundamental system and electronic properties for normalization to results

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1365 of 1984 new or added lines in 40 files covered. (68.8%)

25 existing lines in 9 files now uncovered.

8933 of 12120 relevant lines covered (73.7%)

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