FAIRmat-NFDI / nomad-parser-plugins-simulation / 24159230677

74%

Build Type

push

github

Committed by ndaelman-hu

Commit Message

Add KMesh support for FHI-aims parser via KSpace

Add k-point mesh (k_grid and k_offset) parsing and mapping to NOMAD schema
for FHI-aims. The implementation uses the KSpace → k_mesh → KMesh hierarchy
as defined in the NOMAD schema.

Changes:
- Parse k_grid and k_offset from FHI-aims output using regex quantities
- Add KSpace and KMesh schema classes with mapping annotations
- Map parsed k-point data to DFT → KSpace → KMesh structure
- Add comprehensive test coverage for k-mesh functionality

The key insight was that KMesh is not a direct subclass of NumericalSettings
- it must be wrapped in KSpace (which is a NumericalSettings) to be added to
`DFT.numerical_settings`. This follows the same pattern used by VASP parser.

Coverage Stats

10 of 11 new or added lines in 3 files covered. (90.91%)

40 existing lines in 3 files now uncovered.

7354 of 10050 relevant lines covered (73.17%)

0.73 hits per line