FAIRmat-NFDI / nomad-simulations
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coverage: 84.249% (+0.03%) from 84.222%
23313769158

Pull #260

github

ndaelman-hu 
Regenerate docs after SCFOutputs → SCFSteps fix

Docs reflect:
- SCFOutputs replaced with SCFSteps in outputs vertical
- Schema updates from develop merge (new quantities, renamed fields)
Pull Request #260: Refactor SCF quantites and convergence

604 of 699 new or added lines in 11 files covered. (86.41%)

8478 of 10063 relevant lines covered (84.25%)

2.53 hits per line

Relevant lines Covered
10063 RELEVANT LINES 8478 COVERED LINES
2.53 HITS PER LINE
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Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
23313769158 warnings_and_errors Regenerate docs after SCFOutputs → SCFSteps fix Docs reflect: - SCFOutputs replaced with SCFSteps in outputs vertical - Schema updates from develop merge (new quantities, renamed fields) Pull #260 ndaelman-hu github
84.25
23313170235 warnings_and_errors Fix doc generation: replace SCFOutputs with SCFSteps SCFOutputs class was removed in f02a9a2, but develop's verticals.py still referenced it. Update to use SCFSteps which is the actual class. Pull #260 ndaelman-hu github
84.25
23312624140 warnings_and_errors Fix incomplete merge: restore SelfConsistency and FrozenCore classes Previous merge accidentally kept wrong version that was missing these classes Pull #260 ndaelman-hu github
84.25
23308371688 warnings_and_errors Remove code example from convergence documentation Replace code snippet with prose explanation of aggregation logic. Pull #260 ndaelman-hu github
83.28
23252796048 warnings_and_errors Improve convergence target documentation and type signatures - Update base class docstring to explain workflow contexts (SCF and nested workflows) - Simplify child class docstrings to focus on physical properties rather than workflow types - Add ... Pull #260 ndaelman-hu github
83.41
22856460579 warnings_and_errors Remove f-string prefixes from logger calls without placeholders Pull #260 ndaelman-hu github
83.2
22855504921 warnings_and_errors 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 consecut... Pull #260 ndaelman-hu github
83.2
22540757767 warnings_and_errors Clean up WorkflowConvergenceTarget enum and imports - Remove `residuum` from `threshold_type` enum (semantically inconsistent - describes WHAT not HOW) - Remove unused imports (`Iterable`, `jmespath`, `SimulationTime`, `Outputs`) - Simplify `Work... Pull #260 ndaelman-hu github
83.38
22506372848 warnings_and_errors 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 `SCFSt... Pull #260 ndaelman-hu github
83.39
22102837795 warnings_and_errors update MD Pull #260 JFRudzinski github
83.3
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