FAIRmat-NFDI / nomad-simulations / 29027032505

86%

develop: 86%

Build Type

Pull #403

github

Committed by ndaelman-hu

Commit Message

Address Copilot review on merged SeeKpath k-point resolution

- Catch SymmetryDetectionError (raised by seekpath.get_path when spglib
  cannot detect symmetry; does not derive from ValueError) so it no
  longer escapes and crashes normalization
- Broaden the fallback to AttributeError/TypeError, guarding against
  spglib.get_symmetry_dataset returning None in the basis transform
- Downgrade the recoverable fallback from logger.error to logger.warning
- Reword the high_symmetry_points description: SeeKpath's structure-based
  classification may differ from the stored bravais_lattice, and the
  discrepancy is logged rather than being impossible
- Add a regression test forcing SymmetryDetectionError via a None spglib
  dataset; drop the unused log_output fixture from the aggregated test
- Regenerate schema docs

Pull Request Pull Request #403: fix KMesh high-symmetry point fallback for ASE lattice mismatches

Coverage Stats

94 of 96 new or added lines in 3 files covered. (97.92%)

69 existing lines in 3 files now uncovered.

9831 of 11419 relevant lines covered (86.09%)

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