nomad-coe / nomad-simulations / 19345083530

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Commit Message

Electronic structure navigation (#215)

  Refactor orbital representation with `ElectronicState` schema and gateway architecture

  This refactoring introduces a new `ElectronicState`-based schema to replace the previous `OrbitalsState` system, implementing a cleaner reference architecture that eliminates circular references and
  provides better separation of concerns.

  BREAKING CHANGE: `OrbitalsState` has been removed. Use `ElectronicState` with `basis_orbitals` pattern instead. Property classes no longer maintain `atoms_state_ref`; navigate via
  `entity_ref.get_parent_entity()`.

  Schema Architecture:

  1. Core Schema Design
     - Introduce `ElectronicState` as the primary orbital representation
     - Use `ElectronicState` as a single gateway to access parent entities `AtomsState`/`ModelSystem` via `get_parent_entity()` helper method
     - Reference `ElectronicState` from `ModelSystem` using `basis_orbitals` pattern
     - Make `CoreHole` and `HubbardInteractions` inherit from `ElectronicState`
     - Add comprehensive documentation of design philosophy in `docs/atoms_state/electronic_states.md`

  2. Quantum State Representation
     - Add `BaseSpinOrbitalState` as foundation for orbital states, replacing `OrbitalsState`
     - Introduce `SphericalSymmetryState` (inheriting from `BaseSpinOrbitalState`) for spherically symmetric quantum number handling
     - Implement `_degeneracy` property with j-prioritized calculation in `SphericalSymmetryState`
     - Add comprehensive quantum number validation and mapping
     - Make `j_quantum_number` and `mj_quantum_number` scalars instead of lists
     - Make quantum symbols getters only

  3. Property Class Refactoring
     - Apply consistently across `DOSProfile`, `BaseGreensFunction`, `QuasiparticleWeight`, and `Occupancy`
     - Remove redundant dual-reference patterns, e.g. circular `atoms_state_ref` fields

  4. Bug and Schema Fixes
    - Fix quantum number type definitions (`strictly_positiv... (continued)

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