nomad-coe / electronic-parsers / 24407772514

93%

develop: 93%

Build Type

Pull #331

github

Committed by ndaelman-hu

Commit Message

Fix VASP time calculation dimensionality error

Fixed pint.DimensionalityError when parsing time_calculation and
time_physical values in VASP parser. The issue had two root causes:

1. time_calculation was assigned as plain float without units, causing
   unit mismatches when adding to time_physical
2. time_initial could be None when previous calculations didn't set
   time_physical, causing dimensionality errors in arithmetic

Changes:
- Add explicit units (ureg.s) when setting time_calculation values
- Store time quantity in variable before assignment to avoid getter
  issues with metainfo unit wrapping
- Add None checks for time_initial with fallback to 0*ureg.s
- Add None checks for time_physical before using in calculations

All 23 VASP parser tests pass including test_malformed_time_entries.

Pull Request Pull Request #331: Fix VASP time calculation dimensionality error

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9 of 9 new or added lines in 1 file covered. (100.0%)

325 existing lines in 9 files now uncovered.

36124 of 38889 relevant lines covered (92.89%)

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