FAIRmat-NFDI / nomad-simulations / 29045851850

86%

push

github

Fix high-symmetry k-point normalization crashes via SeeKpath (#403, closes #401)

`KMesh.high_symmetry_points` resolution relied on ASE's Bravais-lattice objects, whose attributes did not always match NOMAD's stored Pearson/Bravais label; the uncaught `AttributeError`s surfaced as "could not normalize section" failures on non-conventional lattices. The PR began as a defensive fallback around those mismatches, but since the root cause is ASE classifying the cell from its geometry alone, it resolves the problem by replacing that path entirely.

High-symmetry points are now derived from the full crystal structure (lattice and atomic positions) via SeeKpath/HPKOT, using the same `symmetry_tolerance` as MatID, so the k-points and the stored `bravais_lattice` agree by construction; coordinates are expressed in the input cell's reciprocal basis, and resolution degrades to a warning instead of crashing.

Adds the `seekpath`/`spglib` dependencies, regression tests, and primitive-cell reference fixtures.

Co-authored-by: Nathan Daelman <ndaelman@physik.hu-berlin.de>

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

9864 of 11457 relevant lines covered (86.1%)

2.58 hits per line