FAIRmat-NFDI / nomad-parser-plugins-simulation

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LAST BUILD ON BRANCH fix/pr170-parser-corrections

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Build # 28596825577

Build Type

push

github

Committed by ndaelman-hu

Commit Message

Restore QE per-step `total_forces` in PWSCF outputs

- Add `get_configuration_forces` helper to `PWSCFMainfileTextParser`,
  index-aligned with `get_configurations`, collecting per-SCF-step
  forces for multi-step runs (geometry optimization, molecular dynamics)
- Populate `Outputs.total_forces` via writer-side fallback in
  `parse_program`: the step-resolved forces were lost when
  `get_configurations` started returning only the final SCF step, and
  mapping-driven payload injection does not reach `archive.data` (same
  limitation as the electronic-properties fallback, see
  TODO(mapping-migration) markers)
- Hoist the configuration methods dict to `_configuration_methods` so
  both helpers iterate identically

Coverage Stats

19 of 21 new or added lines in 1 file covered. (90.48%)

8922 of 12172 relevant lines covered (73.3%)

0.73 hits per line