FAIRmat-NFDI / nomad-parser-plugins-simulation / 31795216766

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develop: 77%

Pull #211

github

Fix FHI-aims SCF eigenvalue shape; populate eigenvalues and band structures (#462)

FHI-aims turned each SCF "Writing Kohn-Sham eigenvalues" print into malformed
output: multiple sections per step with a bogus `spin_channel` (the SCF-snapshot
index) and raw Hartree values stored as joules (~1e20 eV).

- Collapse to the converged (last) SCF block: one section per output.
- Attach the Hartree unit to the eigenvalue values.
- Set `spin_channel` from the real spin loop (unset for spin-unpolarized).
- `get_eigenvalues` emits `value`/`occupation`/`spin_channel` keys so the shared
  (inherited) ElectronicEigenvalues/ElectronicBandStructure quantities map from a
  single annotation; both `electronic_eigenvalues` and `electronic_band_structures`
  populate, one converged section per output.
- Remove redundant legacy `text`-key annotations and commented stubs.
- Add a regression test.

The wide `(1, N)` array that crashes the archive browser is a separate frontend
renderer issue, tracked independently.

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