FAIRmat-NFDI / nomad-simulations / 32398626538

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Disambiguate `TotalEnergy` and the SCF energies (`SCFSteps.energies_total`), and tie both to their `Outputs` section (#446)

- Clarify `Outputs` vs `WorkflowOutputs` (adds `step`) and their distinction from the
  `workflow2` provenance graph.
- Expand the `SCFSteps` / `energies_total` / `delta_energies_total` / `TotalEnergy` docstrings
  and add an `Outputs` `## Notes` section.
- Harden the energy-delta test to prove derivation from the SCF series (via a `total_energies` decoy).

Rebased onto develop; no logic changes — the residual taxonomy and `delta_force_abs` handling
from #452/#453/#454 are untouched.

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