FAIRmat-NFDI / nomad-parser-plugins-simulation / 21286341839

63%

develop: 66%

Build Type

Pull #129

github

Committed by ndaelman-hu

Commit Message

Add OUTCAR auxiliary file support for vasprun.xml pseudopotentials

When parsing vasprun.xml, search for OUTCAR in the same directory and extract complete pseudopotential metadata. vasprun.xml lacks detailed POTCAR information (LPAW, LULTRA, LEXCH, cutoffs, SHA256), which are only available in OUTCAR.

Implementation:
- xml_parser.py: Search for OUTCAR auxiliary file after XML parsing
- Manually create `Pseudopotential` instances from parsed OUTCAR data
- Use `OutcarArchiveWriter._process_pseudopotentials()` for post-processing
- Post-processing derives `type` (PAW), `xc_functional` (PBE), and `cutoffs` (ENMAX/ENMIN)

Added to vasp.py:
- `OUTCAR_PSEUDOPOT_KEY` annotation key
- Collection and field-level annotations for pseudopotential properties

Pull Request Pull Request #129: Add pseudopot parsing

Run Details

174 of 207 new or added lines in 10 files covered. (84.06%)

416 existing lines in 9 files now uncovered.

4415 of 6979 relevant lines covered (63.26%)

0.63 hits per line