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Ran 09 Mar 2026 01:24PM UTC

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Committed 05 Mar 2026 08:51PM UTC coverage: 83.201% (+0.001%) from 83.2%

Job # 22855504921.2

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

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84%
develop: 83%

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