FAIRmat-NFDI / nomad-parser-plugins-simulation / 29052502446

76%

develop: 76%

Build Type

Pull #178

github

Committed by ndaelman-hu

Commit Message

Preserve convergence-target subclasses in abinit parser

Assign convergence_targets after convert() so the mapping round-trip does not
re-instantiate them as the declared base type: previously the polymorphic
EnergyConvergenceTarget/ForceConvergenceTarget were downcast to
WorkflowConvergenceTarget. Matches exciting.parse_workflow and restores the
subclass-name assertion in the abinit geometry-optimization test.

Document the ordering caveat in add_mapping_annotation and exciting.parse_workflow.

Pull Request Pull Request #178: Add nomad-file-parser dependency and migrate imports

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75 of 75 new or added lines in 46 files covered. (100.0%)

1 existing line in 1 file now uncovered.

10250 of 13506 relevant lines covered (75.89%)

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