FAIRmat-NFDI / nomad-simulations / 33394603127

87%

develop: 87%

Pull #473

github

Address review: non-negative config tolerances + cutoff-boundary test

Add `ge=0.0` to `mo_occupation_cutoff`/`mo_occupation_slack` so a negative
misconfiguration is rejected at config-load: a negative slack would otherwise
crash schema import via `Bound`, and a negative cutoff would mark every orbital
occupied. Add a frontier test with occupations straddling the cutoff (5e-6
occupied vs 5e-7 unoccupied).

10 of 10 new or added lines in 3 files covered. (100.0%)

10393 of 11898 relevant lines covered (87.35%)

2.62 hits per line