FAIRmat-NFDI / nomad-simulations / 22506372848

83%

develop: 83%

Build Type

Pull #260

github

Committed by ndaelman-hu

Commit Message

Add WavefunctionConvergenceTarget for orbital coefficient convergence

- Add `WavefunctionConvergenceTarget` class to `general.py` for tracking wavefunction coefficient convergence in SCF workflows
- Add `delta_wavefunction_rms` quantity to `SCFSteps` schema in `outputs.py` to store RMS changes of wavefunction coefficients
- Add comprehensive test suite covering edge cases: zero convergence, missing data, single iteration, NaN/Inf handling, negative values, boundary conditions, and array vs scalar data
- Use `positive_float()` for threshold validation (x ≥ 0)
- Set `_convergence_property_path` to `scf_steps.delta_wavefunction_rms` for automatic resolution

All 51 convergence target tests pass.

Pull Request Pull Request #260: Refactor SCF quantites and convergence

Run Details

489 of 549 new or added lines in 12 files covered. (89.07%)

12 existing lines in 1 file now uncovered.

7847 of 9410 relevant lines covered (83.39%)

2.5 hits per line