FAIRmat-NFDI / nomad-simulations / 38462220720

88%

develop: 88%

Pull #529

github

Normalize the promoted representative system and resolve its identity

- `Simulation.normalize` promotes the last `ModelSystem` to representative
  when a parser marks none, but the framework normalizes sub-sections
  before their parent, so the promoted system had already run
  `ModelSystem.normalize` as a non-representative one and never received
  formula, type, symmetry or cell geometry. `_validate_and_set_representative_system`
  now reports a promotion and `Simulation.normalize` normalizes that system
- Multi-frame parsers attach `particle_states` to the first (topology)
  frame only (nomad-parser-plugins-simulation#227). The representative
  frame therefore had no identity to derive `chemical_formula` and `type`
  from, leaving `results.material` empty for every multi-frame entry.
  `ModelSystem.normalize` now resolves `particle_states` from the first
  sibling frame that carries them, provided the particle count matches
  the frame's positions, so the archive grows by one set of states at most
- Add a parametrised test over single-frame, topology-only, already
  representative, no-identity and count-mismatch cases

Closes #528

41 of 42 new or added lines in 3 files covered. (97.62%)

10530 of 12015 relevant lines covered (87.64%)

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