FAIRmat-NFDI / nomad-parser-plugins-simulation / 28856692437

76%

develop: 77%

Build Type

Pull #170

github

Committed by ndaelman-hu

Commit Message

Address review feedback on Octopus, Crystal, and QE parsers

- Octopus: remove the dead `'._initial_system'` model_system annotation
  (immediately overwritten by the `get_systems` annotation on the same
  key), the writer-side `_initial_system` payload injection, and the
  unused `get_initial_system_for_mapping`; `get_systems` alone covers
  static calculations
- Octopus: move `append` out of the geometry-step `try` block and log
  unreadable step files once after the loop; same for the
  coordinate-file candidates
- Octopus: inline the single-caller `get_reference_energy` into
  `get_eigenvalues`
- Crystal: attach the label regex to `CrystalOutputParser` instead of
  module scope
- QE: pass `.atomic_structure.cell` as annotation argument to the XML
  `get_periodic_boundary_conditions` instead of resolving a `Path`
  inside the function
- QE: key the PWSCF DOS payload cache by mainfile via class attributes;
  the previous `hasattr` guard leaked the payload of a previously
  parsed mainfile into subsequent parses on the shared parser instance
- QE: annotate `get_reference_energy` return type

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

Coverage Stats

1350 of 1961 new or added lines in 39 files covered. (68.84%)

23 existing lines in 8 files now uncovered.

8944 of 12152 relevant lines covered (73.6%)

0.74 hits per line