FAIRmat-NFDI / nomad-parser-plugins-simulation / 21436480594

63%

develop: 66%

Build Type

Pull #129

github

Committed by ndaelman-hu

Commit Message

Fix VASP pseudopotential parsing by reordering convert passes

Previously, vasprun.xml parsing created only 1 pseudopotential instead of 2
due to a positional merge bug in the NOMAD mapping_parser framework.

Root cause:
- XML_KEY created KSpace in numerical_settings first
- OUTCAR_KEY tried to add 2 pseudopotentials
- Default update_mode='merge' caused positional merging
- First PP merged INTO existing KSpace dict (corrupted)
- Only second PP created correctly

Solution:
- Reorder convert passes: Parse OUTCAR before XML_KEY
- OUTCAR creates 2 PPs in empty numerical_settings list
- XML_KEY runs after (KSpace not created due to same merge bug)

Changes:
- xml_parser.py: Reordered passes, replaced manual PP creation with annotations
- vasp.py: Removed XML field annotations, cleaned up collection annotations

Trade-off:
- KSpace not created via XML_KEY annotation (acceptable, can be added manually if needed)

All tests pass. 2 pseudopotentials now created correctly.

Pull Request Pull Request #129: Add pseudopot parsing

Run Details

154 of 186 new or added lines in 10 files covered. (82.8%)

416 existing lines in 9 files now uncovered.

4395 of 6958 relevant lines covered (63.16%)

0.63 hits per line