FAIRmat-NFDI / nomad-parser-plugins-simulation / 26742456519

74%

develop: 74%

Build Type

Pull #177

github

Committed by ndaelman-hu

Commit Message

Use semantic names to distinguish SCF convergence criteria

Address PR review feedback about semantic ambiguity in convergence criteria
identification. Previously, energy and eigenvalues criteria were both stored
with 'eV' units and distinguished only by threshold magnitude (1e-6 vs 1e-3),
which is fragile and error-prone.

Changes:
- Add explicit `name` field to each criterion type in parser helper functions:
  - 'total_energy_change' for energy convergence
  - 'charge_density_change' for density convergence
  - 'sum_eigenvalues_change' for eigenvalues convergence
- Implement post-instantiation name assignment to work around
  `SelfConsistency.__init__` setting `self.name = self.m_def.name`
- Update test to use name-based identification instead of threshold magnitude
- Remove outdated comment from schema package

This makes criteria semantically identifiable independent of threshold values,
improving robustness and maintainability.

Pull Request Pull Request #177: Add FHI-aims SCF convergence criteria extraction

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