FAIRmat-NFDI / nomad-parser-plugins-simulation / 30302090698

77%

develop: 77%

Build Type

Pull #196

github

Committed by ndaelman-hu

Commit Message

Address review: robust `DFT.xc` binding and log unmapped XC tags

- Bind `DFT.xc` to `.@` for both sources instead of a specific nested vasprun
  separator. `get_functional_key` walks the full `<parameters>` tree itself, so
  the binding only needs to materialize the subsection, and `.@` always exists
  (the nested `electronic exchange-correlation` separator can be absent/empty).
- Log a debug message for a present-but-unmapped VASP GGA/METAGGA tag instead
  of dropping it silently; still leave `functional_key` unset, since the raw
  VASP tag is not a canonical name the schema can expand.

Pull Request Pull Request #196: Parse the VASP DFT exchange-correlation functional and Jacob's ladder

Coverage Stats

88 of 100 new or added lines in 5 files covered. (88.0%)

44 existing lines in 4 files now uncovered.

10330 of 13554 relevant lines covered (76.21%)

0.76 hits per line