FAIRmat-NFDI / nomad-simulations / 32481396323

87%

develop: 87%

Build Type

Pull #444

github

Committed by ndaelman-hu

Commit Message

Make frontier orbitals purely derived with `_normalized` suffix

Rename the resolved `homo`/`lumo`/`homo_lumo_gap` to `homo_normalized`,
`lumo_normalized`, `homo_lumo_gap_normalized`, and derive them purely from
`value` and `occupations`. They no longer fall back to the parsed values:
when the occupied/unoccupied boundary cannot be resolved they are left
unset. The gap is taken from the derived pair, so it is always consistent
with it. This also removes the vestigial "not overwritten if already set"
guards, since the derived fields are schema-owned and recomputed each run.

Update tests accordingly, dropping the now-impossible pre-set-`lumo`
scenario and asserting no-fallback for the boundary-less cases.

Pull Request Pull Request #444: QC1: `MolecularOrbitals` semantic and scientific cleanup

Coverage Stats

213 of 220 new or added lines in 5 files covered. (96.82%)

574 existing lines in 23 files now uncovered.

10147 of 11668 relevant lines covered (86.96%)

2.61 hits per line