FAIRmat-NFDI / nomad-parser-plugins-simulation / 23564256255

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Commit Message

Schema update convergence targets (#150)

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>

Run Details

987 of 1124 new or added lines in 30 files covered. (87.81%)

103 existing lines in 7 files now uncovered.

7258 of 9949 relevant lines covered (72.95%)

0.73 hits per line