FAIRmat-NFDI / nomad-simulations / 36709544133

88%

develop: 87%

Pull #512

github

Add normalizer fallback promoting path eigenvalues to band structures

Parsers assert `ElectronicBandStructure` directly when a code emits a
dedicated band-structure artifact; this covers the remaining case where an
`ElectronicEigenvalues` arrives carrying a `KLinePath` axis (legal via the
polymorphic `k_points: KPoints` subsection):

- `Outputs._promote_path_eigenvalues`: move such entries to
  `electronic_band_structures`, copying the shared quantities and
  `contributions` and turning the axis into `k_path`; the promoted
  section is normalized in place since it joins the tree
  mid-normalization. Persistence of normalize-time mutations for
  archive-backed entries is a known nomad-core gap (nomad-FAIR!2301).
- `ElectronicEigenvalues.normalize` skips reference-level/gap derivation
  when the axis is a `KLinePath`: a path does not sample the full zone.
- Tests: promotion moves data/axis/contributions and derives nothing;
  the derivation skip; `KPoints`-carrying entries stay in place.

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