FAIRmat-NFDI / nomad-simulations / 22855504921

84%

develop: 83%

Build Type

Pull #260

github

Committed by ndaelman-hu

Commit Message

Generalize delta computation framework in Outputs normalization

Create extensible framework for computing missing SCF delta quantities from available data.

Changes:
- Add `_compute_energy_deltas()` to compute `delta_energies_total` from consecutive `total_energies` values
- Add `_compute_force_norms()` helper (extracted from inline code)
- Refactor `Outputs.normalize()` to use for-loop over delta computations for extensibility
- Add test for energy delta computation from total_energies
- All delta helpers preserve Pint units throughout computation

Framework allows easy addition of new delta computations by appending to `delta_computations` list.

All 54 tests passing.

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

Coverage Stats

587 of 687 new or added lines in 12 files covered. (85.44%)

51 existing lines in 3 files now uncovered.

7939 of 9542 relevant lines covered (83.2%)

2.5 hits per line