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LAST BUILD ON BRANCH feature/convergence-targets-migration

branch: feature/convergence-targets-migration

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Build # 23446234971

Build Type

push

github

Committed by ndaelman-hu

Commit Message

WIP: Migrate abinit and gromacs to WorkflowConvergenceTarget API

Add parser functions and schema mappings to extract convergence criteria
using the new WorkflowConvergenceTarget subsection approach.

Changes:
- abinit: Extract tolmxde → EnergyConvergenceTarget, tolmxf → ForceConvergenceTarget
- gromacs: Extract emtol → ForceConvergenceTarget
- Add get_convergence_targets() methods to both parsers
- Add mapping annotations with proper units and m_def specifications
- Fix gromacs GeometryOptimizationModel parent class

All 49 tests pass, but convergence_targets not appearing in generated
archives. Complex schema interactions between legacy and new schemas need
investigation before this can be finalized.

Related to #161

Coverage Stats

14 of 29 new or added lines in 4 files covered. (48.28%)

6390 of 9020 relevant lines covered (70.84%)

0.71 hits per line