FAIRmat-NFDI / nomad-simulations / 33475339032

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Make MO occupation tolerances configurable plugin parameters (#473)

Expose `MolecularOrbitals` occupation tolerances as plugin config parameters, so occupations from approximate methods (e.g. MP2/CC natural orbitals) that fall slightly outside `[0, 2]` don't abort processing.

- Add `mo_occupation_cutoff` (default `1e-6`, frontier HOMO/LUMO occupancy cutoff) and `mo_occupation_slack` (default `0.1`, `[0,2]` bound slack) to `NOMADSimulationsEntryPoint`, both constrained `ge=0.0`.
- Type `occupations` as `m_float_bounded(Bound('[0,2]', slack=<mo_occupation_slack>, on_violation='log', clamp=True))`: within-slack excursions are absorbed, out-of-`[0,2]` values are clamped into `[0,2]`, and a beyond-slack excursion is logged once at assignment.
- Resolve the frontier occupancy cutoff from `mo_occupation_cutoff` at runtime.
- Add a cutoff-boundary test; regenerate docs.

Closes #468.

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