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FAIRmat-NFDI / nomad-parser-plugins-simulation / 23446234971
71%
develop: 74%

Build:
Build:
LAST BUILD BRANCH: minimal-orca-parser
DEFAULT BRANCH: develop
Ran 23 Mar 2026 03:50PM UTC
Jobs 1
Files 92
Run time 1min
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23 Mar 2026 03:46PM UTC coverage: 70.843% (-0.08%) from 70.919%
23446234971

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ndaelman-hu
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

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

Uncovered Changes

Lines Coverage ∆ File
8
70.49
-3.07% src/nomad_simulation_parsers/parsers/abinit/parser.py
7
83.36
-1.04% src/nomad_simulation_parsers/parsers/gromacs/parser.py
Jobs
ID Job ID Ran Files Coverage
1 23446234971.1 23 Mar 2026 03:50PM UTC 92
70.84
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Source Files on build 23446234971
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  • Changed 5
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  • Coverage Changed 5
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