22349717127
67%
develop: 71%

Ran 24 Feb 2026 11:57AM UTC

Jobs 1

Files 89

Run time 1min

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Committed 24 Feb 2026 10:04AM UTC coverage: 67.044% (-2.5%) from 69.547%

Build # 22349717127

Build Type

Pull #144

github

Committed by

ndaelman-hu

Commit Message

Fix duplicate Pseudopotentials after PP_OUT merge

Problem: After PP_OUT merge pass, duplicate pseudopotentials appeared
(e.g., two Ac entries when only one expected).

Root Cause: OUTCAR has different element ordering than vasprun.xml:
- OUTCAR PPs: [Ac, Ag]
- XML numerical_settings: [KSpace, Ag, Ac]

When PP_OUT merge tries to extend numerical_settings[0] with OUTCAR[0]:
1. Retrieves numerical_settings[0] → KSpace (wrong type)
2. Type-checking in from_dict() prevents merge with KSpace
3. Creates new Pseudopotential for Ac at end of list
4. Result: [KSpace, Ag, Ac, Ac_duplicate]

Solution: After PP_OUT merge, deduplicate numerical_settings by
pseudopotential name. This removes duplicates created by type mismatches
during index-based merge, preserving correct OUTCAR metadata extensions
while preventing duplicate entries.

Testing: Verified with AgAc (size_1) and MnS (size_2) test files.

Pull Request Pull Request #144: Refactor VASP pseudopotential parsing to use declarative mapping annotations

Run Details

88 of 112 new or added lines in 8 files covered. (78.57%)

687 existing lines in 19 files now uncovered.

5208 of 7768 relevant lines covered (67.04%)

0.67 hits per line

New Missed Lines in Diff

Lines	Coverage	∆	File
1	45.29	0.8%	src/nomad_simulation_parsers/parsers/fhiaims/parser.py
1	66.67		tests/parsers/utils.py
2	90.0	-10.0%	src/nomad_simulation_parsers/parsers/vasp/parser.py
3	88.89	3.7%	src/nomad_simulation_parsers/parsers/vasp/xml_parser.py
4	96.72	-0.87%	src/nomad_simulation_parsers/schema_packages/vasp.py
13	74.32	-9.83%	src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py

Uncovered Existing Lines

Lines	Coverage	∆	File
1	94.44	5.06%	tests/parsers/test_gromacs_parser.py
2	97.22	-0.78%	src/nomad_simulation_parsers/schema_packages/gromacs.py
2	98.94	-0.01%	src/nomad_simulation_parsers/schema_packages/h5md.py
2	94.59	-1.56%	src/nomad_simulation_parsers/schema_packages/quantumespresso/common.py
2	90.0	-1.67%	src/nomad_simulation_parsers/schema_packages/quantumespresso/pwscf.py
8	87.32	0.37%	src/nomad_simulation_parsers/parsers/ams/parser.py
8	74.32	-9.83%	src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py
16	76.88	3.32%	src/nomad_simulation_parsers/parsers/abinit/parser.py
16	47.06	1.47%	src/nomad_simulation_parsers/parsers/gpaw/parser.py
17	71.74	-0.3%	src/nomad_simulation_parsers/parsers/octopus/parser.py
19	78.2	0.33%	src/nomad_simulation_parsers/parsers/crystal/parser.py
27	78.26	0.65%	src/nomad_simulation_parsers/parsers/exciting/parser.py
28	80.59	0.17%	src/nomad_simulation_parsers/parsers/wannier90/parser.py
39	85.32	0.23%	src/nomad_simulation_parsers/parsers/h5md/parser.py
62	75.22	-8.24%	src/nomad_simulation_parsers/parsers/gromacs/parser.py
65	21.98	-50.06%	src/nomad_simulation_parsers/parsers/gromacs/mdanalysis_parser.py
94	45.29	0.8%	src/nomad_simulation_parsers/parsers/fhiaims/parser.py
135	40.39	-2.19%	src/nomad_simulation_parsers/parsers/utils/mdanalysisparser.py
144	38.7	-31.98%	src/nomad_simulation_parsers/parsers/quantumespresso/parser.py

Jobs

ID	Job ID	Ran	Files	Coverage
1	22349717127.1	24 Feb 2026 11:57AM UTC	89	67.04	GitHub Action Run

FAIRmat-NFDI / nomad-parser-plugins-simulation / 22349717127
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develop: 71%

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FAIRmat-NFDI / nomad-parser-plugins-simulation / 22349717127
67%
develop: 71%

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