FAIRmat-NFDI / nomad-simulations / 29044006682

86%

develop: 86%

Build Type

Pull #403

github

Committed by ndaelman-hu

Commit Message

Feed SeeKpath from the schema directly, dropping the ASE round-trip

resolve_high_symmetry_points built an ASE Atoms via to_ase_atoms only to
immediately unpack it into the (cell, scaled_positions, numbers) tuple
SeeKpath needs; no ASE algorithm was used. Add ModelSystem.
to_structure_tuple that produces that tuple directly from the schema
(cell in angstrom from the chosen representation, Cartesian positions
expressed as fractional coordinates, symbols to Z via symbols2numbers)
and call it instead. The test mock now provides to_structure_tuple.

The remaining ASE use in resolve_reciprocal_lattice_vectors is left for
the follow-up (#406).

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

Coverage Stats

108 of 115 new or added lines in 4 files covered. (93.91%)

21 existing lines in 1 file now uncovered.

9844 of 11437 relevant lines covered (86.07%)

2.58 hits per line