FAIRmat-NFDI / nomad-parser-plugins-simulation / 28858228915

76%

develop: 77%

Build Type

Pull #170

github

Committed by ndaelman-hu

Commit Message

Address review feedback on VASP parsers

- Move the XML->OUTCAR electronic-outputs backfill from `VASPParser`
  into `XMLArchiveWriter`, keeping the TODO(mapping-migration) marker
- Extract the XC functional mapping table and resolution into
  `parsers/vasp/common.py`, shared by the OUTCAR and XML parsers;
  drop the `__import__` indirection
- Wire OUTCAR `get_atoms` through a mapping annotation with
  `ions_per_type` and `species` as sources; it was previously dead
  code, so OUTCAR archives now gain `particle_states` (additive);
  handle numpy-array species entries when extracting labels
- Pass sources via annotation arguments to the XML `get_atoms`
  (`modeling.atominfo.array`) and `get_positions` (positions and
  lattice vectors); drop the internal `Path` lookups and the now
  redundant `get_lattice_vectors`
- Promote `as_list` to `parsers/utils/general.py` and reuse it in the
  XML parser
- Move single-use module constants into their functions; nest the
  single-caller Fermi-energy helper inside `get_total_dos`
- Remove the dead `get_ediff_unit` in both parsers

Pull Request Pull Request #170: Migration of fundamental system and electronic properties for normalization to results

Coverage Stats

1359 of 1982 new or added lines in 39 files covered. (68.57%)

25 existing lines in 9 files now uncovered.

8948 of 12141 relevant lines covered (73.7%)

0.74 hits per line