FAIRmat-NFDI / nomad-parser-plugins-simulation / 21175647199

63%

develop: 66%

Build Type

Pull #129

github

Committed by ndaelman-hu

Commit Message

Implement DFT-specific annotation keys to prevent circular references

Add DFT_XML_KEY and DFT_OUTCAR_KEY for method-specific annotations.
This implements ladinesa's suggestion from PR #129 to use separate
annotation keys per method type.

Changes:
- Add DFT_XML_KEY and DFT_OUTCAR_KEY constants
- Update DFT, XCFunctional, XCComponent annotations to use DFT-specific keys
- Update xml_parser.py to apply DFT_XML_KEY before generic XML_KEY
- Update outcar_parser.py to apply DFT_OUTCAR_KEY before generic OUTCAR_KEY

This approach allows using model_method.DFT.m_def globally without
creating circular references, since each annotation key creates an
independent parsing context.

Note: GW, HF, and MP2 keys deferred to separate issue.

Pull Request Pull Request #129: Add pseudopot parsing

Run Details

120 of 160 new or added lines in 10 files covered. (75.0%)

71 existing lines in 4 files now uncovered.

4361 of 6932 relevant lines covered (62.91%)

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