21286341839
63%
develop: 76%

Ran 23 Jan 2026 12:36PM UTC

Jobs 1

Files 77

Run time 1min

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Committed 23 Jan 2026 12:17PM UTC coverage: 63.261% (-3.7%) from 66.967%

Build # 21286341839

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

Coverage Stats

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

Uncovered Changes

Lines	Coverage	∆	File
18	82.26	-1.89%	src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py
14	79.82	-5.37%	src/nomad_simulation_parsers/parsers/vasp/xml_parser.py
1	44.89	-0.4%	src/nomad_simulation_parsers/parsers/fhiaims/parser.py

Coverage Regressions

Lines	Coverage	∆	File
115	35.48	-4.91%	src/nomad_simulation_parsers/parsers/utils/mdanalysisparser.py
112	21.79	-59.1%	src/nomad_simulation_parsers/parsers/lammps/parser.py
57	39.34	-20.96%	src/nomad_simulation_parsers/parsers/lammps/file_parsers.py
45	65.28	-15.23%	src/nomad_simulation_parsers/parsers/lammps/trajectory_parsers.py
42	47.33	-17.07%	src/nomad_simulation_parsers/parsers/utils/mdparserutils.py
17	40.63	-52.23%	src/nomad_simulation_parsers/schema_packages/utils.py
15	46.81	-31.91%	src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
7	37.69	-1.01%	src/nomad_simulation_parsers/parsers/quantumespresso/parser.py
6	97.45	-1.46%	tests/parsers/test_lammps_parser.py

Jobs

ID	Job ID	Ran	Files	Coverage
1	21286341839.1	23 Jan 2026 12:36PM UTC	77	63.26	GitHub Action Run

FAIRmat-NFDI / nomad-parser-plugins-simulation / 21286341839
63%
develop: 76%

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FAIRmat-NFDI / nomad-parser-plugins-simulation / 21286341839 63% develop: 76%

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FAIRmat-NFDI / nomad-parser-plugins-simulation / 21286341839
63%
develop: 76%

README BADGES
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