nomad-coe / electronic-parsers / 32053390790

93%

develop: 93%

Build Type

Pull #339

github

Committed by ndaelman-hu

Commit Message

Close fail-safe gaps in band-path handling (review feedback)

Address code-review feedback that the fail-safe intent had holes:

- Filter out-of-range label indices in `_band_path_signals`; an index outside
  `[0, n_kpoints)` would pass the derivation but later raise `IndexError` when
  slicing the eigenvalues.
- Skip a malformed `<kpoints_labels>` index during parsing instead of failing
  the whole `kpoints_info` build.
- Disable distance-based splitting when no reciprocal cell is available: the
  threshold is a physical k-distance (Å⁻¹), so without a cell the path is kept
  as a single continuous segment rather than thresholding raw fractional
  coordinates in the wrong unit.

Extend the unit tests: out-of-range labels are dropped, and a label-free path
with no reciprocal cell stays continuous.

Pull Request Pull Request #339: Parse VASP zero-weight (hybrid/HSE) band structures

Coverage Stats

139 of 145 new or added lines in 3 files covered. (95.86%)

147 existing lines in 2 files now uncovered.

36274 of 39066 relevant lines covered (92.85%)

0.93 hits per line