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FAIRmat-NFDI / nomad-parser-plugins-simulation
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DEFAULT BRANCH: develop
Repo Added 09 Apr 2025 09:33AM UTC
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LAST BUILD ON BRANCH feature/fhiaims-scf-convergence
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01 Jun 2026 01:01PM UTC coverage: 74.181% (+0.09%) from 74.087%
26756880696

Pull #177

github

ndaelman-hu
Simplify parser to use SelfConsistency flexible_unit pattern

Update FHI-aims parser to leverage the new SelfConsistency schema with
flexible_unit=True. Eliminates inelegant string formatting workaround.

Changes:
- Remove magnitude/unit extraction logic from transformer functions
- Pass pint Quantities directly to `threshold_change` field
- Remove `threshold_change_unit` assignments (field removed from schema)
- Update test assertions to check pint Quantity fields:
  - `threshold_change.magnitude` for numeric value
  - `threshold_change.units` for unit (electron_volt)
  - Density remains dimensionless (plain float)

Benefits:
- Cleaner code: eliminated ~15 lines of string manipulation
- Type-safe: pint validates units automatically
- Consistent: matches WorkflowConvergenceTarget pattern

All tests pass.
Pull Request #177: Add FHI-aims SCF convergence criteria extraction

70 of 80 new or added lines in 2 files covered. (87.5%)

7674 of 10345 relevant lines covered (74.18%)

0.74 hits per line

Relevant lines Covered
Build:
Build:
10345 RELEVANT LINES 7674 COVERED LINES
0.74 HITS PER LINE
Source Files on feature/fhiaims-scf-convergence
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  • Changed 4
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  • Coverage Changed 4
Coverage ∆ File Lines Relevant Covered Missed Hits/Line

Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
26756880696 feature/fhiaims-scf-convergence Simplify parser to use SelfConsistency flexible_unit pattern Update FHI-aims parser to leverage the new SelfConsistency schema with flexible_unit=True. Eliminates inelegant string formatting workaround. Changes: - Remove magnitude/unit extractio... Pull #177 01 Jun 2026 02:10PM UTC ndaelman-hu github
74.18
26743905973 feature/fhiaims-scf-convergence Fix line length for ruff compliance Pull #177 01 Jun 2026 08:42AM UTC ndaelman-hu github
74.19
26742456519 feature/fhiaims-scf-convergence Use semantic names to distinguish SCF convergence criteria Address PR review feedback about semantic ambiguity in convergence criteria identification. Previously, energy and eigenvalues criteria were both stored with 'eV' units and distinguished ... Pull #177 01 Jun 2026 08:09AM UTC ndaelman-hu github
74.19
26509565688 feature/fhiaims-scf-convergence Remove misleading criteria_by_unit dict Fix test dict that silently drops duplicate eV criteria (copilot suggested) Co-authored-by: Copilot Autofix powered by AI <175728472+Copilot@users.noreply.github.com> Pull #177 27 May 2026 12:09PM UTC web-flow github
74.17
26507758656 feature/fhiaims-scf-convergence Apply ruff formatting and linting fixes - Add PLR0912 noqa for too many branches in write_to_archive - Add PLC0415 noqa for local SelfConsistency import - Fix line length in test file Pull #177 27 May 2026 11:27AM UTC ndaelman-hu github
74.17
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