[WIP] Migrate abinit and gromacs parsers to WorkflowConvergenceTarget API#162
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[WIP] Migrate abinit and gromacs parsers to WorkflowConvergenceTarget API#162ndaelman-hu wants to merge 1 commit intodevelopfrom
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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
ndaelman-hu
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Add convergence target and SCF steps parsing to 8 parsers Adds support for parsing workflow convergence criteria (`EnergyConvergenceTarget`, `ForceConvergenceTarget`) and SCF iteration data (`SCFSteps`) following schema updates in nomad-simulations#260. **Parsers updated:** abinit, ams, crystal, exciting, fhiaims, gpaw, quantumespresso, vasp **Implementation:** Uses direct class instantiation approach. Future migration to dict-based `m_def` mapping annotations should be tracked separately (see PR #162 for reference). **Testing:** 39 unit tests added, all passing. Validated with production samples in `.tests/pr-150-convergence/`. Depends on nomad-simulations#260 Co-authored-by: Joseph Rudzinski <joseph.rudzinski@physik.hu-berlin.de> Co-authored-by: Nathan Daelman <nathan.daelman@physik.hu-berlin.de>
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Closing this WIP PR as the convergence parsing has been addressed by PR #150 (now merged). This PR served its purpose as an exploratory implementation demonstrating the dict-based PR #150 implemented convergence parsing for abinit, gromacs, and 6 other parsers using direct class instantiation. Issue #165 captures the broader task of evaluating and migrating parsers to the declarative mapping annotation pattern demonstrated in this PR. |
Bernadette-Mohr
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Mar 26, 2026
Add convergence target and SCF steps parsing to 8 parsers Adds support for parsing workflow convergence criteria (`EnergyConvergenceTarget`, `ForceConvergenceTarget`) and SCF iteration data (`SCFSteps`) following schema updates in nomad-simulations#260. **Parsers updated:** abinit, ams, crystal, exciting, fhiaims, gpaw, quantumespresso, vasp **Implementation:** Uses direct class instantiation approach. Future migration to dict-based `m_def` mapping annotations should be tracked separately (see PR #162 for reference). **Testing:** 39 unit tests added, all passing. Validated with production samples in `.tests/pr-150-convergence/`. Depends on nomad-simulations#260 Co-authored-by: Joseph Rudzinski <joseph.rudzinski@physik.hu-berlin.de> Co-authored-by: Nathan Daelman <nathan.daelman@physik.hu-berlin.de>
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Purpose
Migrate abinit and gromacs parsers from removed
convergence_tolerance_*fields to the newWorkflowConvergenceTargetsubsection API.Scope
Included
m_defspecificationsconvergence_targetssubsectionOut of scope
Context & Links
Addresses #161
This PR implements the migration as described in the issue. The code structure follows the expected patterns, but needs investigation to verify the convergence_targets are properly populated in generated archives.
Investigation Needed
Check for complex interactions between:
nomad.datamodel.metainfo.simulation.workflow)nomad_simulations.schema_packages.workflow)Testing
Abinit and gromacs parser tests pass (49 tests total).
Status
Reviewer Notes
This is a draft PR to preserve the migration work in progress. Assign to yourself to continue this work.