FAIRmat-NFDI / nomad-simulations / 29016415064

86%

develop: 86%

Build Type

Pull #403

github

Committed by web-flow

Commit Message

Use SeeKpath for high-symmetry k-point resolution (#405)

Replace the ASE-based high-symmetry k-point resolution with SeeKpath (HPKOT
recipe). ASE classifies the bare cell from its metrics alone and cannot accept
an external symmetry analysis, so it could disagree with the spglib-derived
symmetry NOMAD stores; its `BravaisLattice` constructors additionally enforce
Setyawan-Curtarolo parameter conventions that standardized cells do not
generally satisfy. SeeKpath keys k-point selection to the space group from the
same spglib analysis behind NOMAD's stored symmetry, so classification and
k-points cannot disagree by construction.

- `resolve_high_symmetry_points` reimplemented on `seekpath.get_path`.
- SeeKpath returns coordinates in its standardized primitive cell's reciprocal
  basis; `_to_input_reciprocal_basis` transforms them into the input cell's
  reciprocal basis (the `high_symmetry_points` contract), undoing any rigid
  rotation from spglib idealization via `std_rotation_matrix`.
- Degenerate inputs (empty list, no representative system, no primitive
  representation) return `None` instead of raising.
- Resolve k-points for the actual `primitive` representation rather than
  assuming it is at index 0.
- Declare `seekpath` and `spglib` as dependencies.

Tests cover the three reported bug scenarios, coordinate-basis handling
(conventional BCC, axis-permuted FCC primitive, rigidly rotated BCC primitive),
and three reference structures distilled to their spglib primitive cells,
validated against an independent primitive-cell SeeKpath reference.

Labels follow the HPKOT convention and can differ from Setyawan-Curtarolo where
the classifications differ; consumers matching specific label names may need
updating.

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

Coverage Stats

84 of 89 new or added lines in 3 files covered. (94.38%)

71 existing lines in 3 files now uncovered.

9820 of 11411 relevant lines covered (86.06%)

2.58 hits per line