23314046720
83%

Ran 19 Mar 2026 07:54PM UTC

Jobs 3

Files 122

Run time 1min

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Committed 19 Mar 2026 07:52PM UTC coverage: 84.249% (+0.03%) from 84.222%

Build # 23314046720

Build Type

push

github

Committed by

web-flow

Commit Message

Refactor SCF quantites and convergence (#260)

Refactor convergence target system with flexible units

- Annotation-based path registry with flexible_unit and Pint quantities
- 5 target types: Energy, Force, Potential, Charge, Wavefunction  
- Two-level convergence (workflow + SCF)
- Delta computation framework in Outputs
- Tests: 60 → 51 (removed weak cases)
- Docs: convergence.md guide
- Fixes: unit handling, GUI serialization

TODOs: is_single_point_converged array shape, move single_point_convergence_targets to base

13 files: +2,111, -494

Coverage Stats

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

Uncovered Changes

Lines	Coverage	∆	File
65	80.91	-14.61%	src/nomad_simulations/schema_packages/workflow/general.py
19	82.88	-17.12%	src/nomad_simulations/schema_packages/workflow/geometry_optimization.py
7	93.58	-1.11%	src/nomad_simulations/schema_packages/outputs.py
4	74.77	-2.58%	tests/conftest.py

Jobs

ID	Job ID	Ran	Files	Coverage
1	23314046720.1	19 Mar 2026 07:54PM UTC	122	84.25	GitHub Action Run
2	23314046720.2	19 Mar 2026 07:54PM UTC	122	84.25	GitHub Action Run
3	23314046720.3	19 Mar 2026 07:54PM UTC	122	84.25	GitHub Action Run

FAIRmat-NFDI / nomad-simulations / 23314046720
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