FAIRmat-NFDI / nomad-simulations / 29029754016

86%

develop: 86%

Build Type

Pull #403

github

Committed by ndaelman-hu

Commit Message

Derive SeeKpath k-points at the same tolerance as MatID symmetry

MatID's symmetry_tol and SeeKpath's symprec are the same spglib
parameter, but the stored bravais_lattice used configuration.
symmetry_tolerance (0.1) while resolve_high_symmetry_points hardcoded
3e-3, so the k-points and the stored symmetry could be classified at
different tolerances.

- Source the SeeKpath eps from configuration.symmetry_tolerance (the
  same value MatID uses), so both are derived consistently
- Tighten the shared symmetry_tolerance default from 0.1 to 0.01 (applies
  to MatID symmetry analysis across the schema, not only k-points)
- Reword the high_symmetry_points description accordingly
- Regenerate the reference fixtures at 0.01: MRD0004433 resolves to
  Cmc2_1 (SG 36, 10 points) instead of Cm (SG 8, 16 points); the other
  two are unchanged. Align the fixture space-group guard to the config
  tolerance

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

Coverage Stats

99 of 101 new or added lines in 3 files covered. (98.02%)

61 existing lines in 2 files now uncovered.

9836 of 11424 relevant lines covered (86.1%)

2.58 hits per line