FAIRmat-NFDI / nomad-parser-plugins-simulation / 28793407202

76%

develop: 77%

Build Type

Pull #170

github

Committed by ndaelman-hu

Commit Message

Address review feedback on ABINIT, Crystal, and Exciting parsers

- ABINIT: define the spin-channel count locally in
  `get_bandstructures`, its only use
- Crystal: compile the atom-label regex once at module level
- Crystal: extract `get_periodic_boundary_conditions` from the nested
  helper in `get_systems` and wire it via the mapping annotation with
  `.lattice_vectors` as source
- Crystal: fold the redundant empty-source guard in
  `get_band_structures` into the loop
- Exciting: move `_as_list` and `_parse_coord` into `get_k_path`,
  their only caller
- Exciting: compute EIGVAL band gaps with the shared
  `calculate_band_gap_from_occupations` utility, concatenating
  eigenvalues across k-points per spin channel; add unit tests (the
  transformer previously had no coverage)
- Exciting: remove the `reload(exciting)` in `write_to_archive`;
  repeated parses in one process produce identical results without it

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

Coverage Stats

1356 of 1966 new or added lines in 39 files covered. (68.97%)

23 existing lines in 8 files now uncovered.

8951 of 12157 relevant lines covered (73.63%)

0.74 hits per line