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FAIRmat-NFDI / nomad-parser-plugins-simulation / 29022653020
76%
develop: 77%

Build:
Build:
LAST BUILD BRANCH: fix/wannier90-wien2k-numeric-sites
DEFAULT BRANCH: develop
Ran 09 Jul 2026 01:50PM UTC
Jobs 1
Files 104
Run time 1min
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09 Jul 2026 01:46PM UTC coverage: 75.881% (-0.6%) from 76.512%
29022653020

Pull #170

github

ndaelman-hu
Populate VASP charge density in the OUTCAR writer, not via mapping

The declarative `update_mode='append'` mapping on `VASPOutputs` silently
dropped `charge_density` on released nomad-lab (1.4.2): the CHGCAR section was
never appended, yielding 13 outputs instead of 14 and failing `test_chgcar`. It
only worked with the unreleased deterministic-inheriting-sections nomad-FAIR
fix, so the feature depended on an unreleased dependency.

Populate `charge_density` directly in `OutcarArchiveWriter.write_to_archive`
and drop the fragile CHGCAR mapping annotations. This is deterministic across
mapping-parser versions (verified on nomad-lab 1.4.2, 1.4.3rc1, and the local
dev build). A `TODO` tracks reverting to a declarative mapping once the parser
gains a deterministic append mode.
Pull Request #170: Migration of fundamental system and electronic properties for normalization to results

1370 of 1979 new or added lines in 40 files covered. (69.23%)

26 existing lines in 10 files now uncovered.

10250 of 13508 relevant lines covered (75.88%)

0.76 hits per line

Uncovered Changes

Lines Coverage ∆ File
106
60.93
-17.15% src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
70
71.6
-10.72% src/nomad_simulation_parsers/parsers/vasp/xml_parser.py
69
71.91
-13.05% src/nomad_simulation_parsers/parsers/exciting/parser.py
39
58.9
-6.16% src/nomad_simulation_parsers/parsers/octopus/parser.py
33
75.56
-24.44% tests/parsers/test_exciting_parser.py
30
64.93
-7.73% src/nomad_simulation_parsers/parsers/ams/parser.py
30
9.09
src/nomad_simulation_parsers/parsers/vasp/common.py
28
74.77
-25.23% tests/parsers/test_ams_parser.py
27
82.69
-17.31% tests/parsers/test_quantumespresso_parser.py
24
67.12
-32.88% tests/parsers/test_octopus_parser.py
21
75.29
-24.71% tests/parsers/test_gpaw_parser.py
18
89.31
7.61% src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py
17
74.55
1.55% src/nomad_simulation_parsers/parsers/crystal/parser.py
15
39.81
15.78% src/nomad_simulation_parsers/parsers/yambo/parser.py
15
88.37
-11.63% tests/parsers/test_wannier90_parser.py
12
70.05
-4.51% src/nomad_simulation_parsers/parsers/gpaw/gpw_parser.py
10
87.97
-5.29% src/nomad_simulation_parsers/parsers/gpaw/parser.py
10
94.12
-5.88% tests/parsers/test_vasp_parser.py
9
54.71
1.05% src/nomad_simulation_parsers/parsers/quantumespresso/parser.py
8
87.83
-2.94% tests/parsers/test_abinit_parser.py
6
92.11
-7.89% tests/parsers/test_crystal_parser.py
4
86.42
2.65% src/nomad_simulation_parsers/parsers/abinit/parser.py
3
82.61
13.56% src/nomad_simulation_parsers/parsers/utils/general.py
2
85.15
0.3% src/nomad_simulation_parsers/parsers/h5md/parser.py
2
81.54
1.54% src/nomad_simulation_parsers/parsers/wannier90/parser.py
1
56.48
3.82% src/nomad_simulation_parsers/parsers/fhiaims/parser.py

Coverage Regressions

Lines Coverage ∆ File
9
64.93
-7.73% src/nomad_simulation_parsers/parsers/ams/parser.py
6
54.71
1.05% src/nomad_simulation_parsers/parsers/quantumespresso/parser.py
3
87.83
-2.94% tests/parsers/test_abinit_parser.py
2
71.6
-10.72% src/nomad_simulation_parsers/parsers/vasp/xml_parser.py
1
74.55
1.55% src/nomad_simulation_parsers/parsers/crystal/parser.py
1
71.91
-13.05% src/nomad_simulation_parsers/parsers/exciting/parser.py
1
58.9
-6.16% src/nomad_simulation_parsers/parsers/octopus/parser.py
1
60.93
-17.15% src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
1
92.98
-1.75% src/nomad_simulation_parsers/parsers/vasp/chgcar_parser.py
1
39.81
15.78% src/nomad_simulation_parsers/parsers/yambo/parser.py
Jobs
ID Job ID Ran Files Coverage
1 29022653020.1 09 Jul 2026 01:50PM UTC 104
75.88
GitHub Action Run
Source Files on build 29022653020
  • Tree
  • List 104
  • Changed 41
  • Source Changed 0
  • Coverage Changed 41
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
  • Back to Repo
  • Pull Request #170
  • PR Base - develop (#28649177283)
  • Delete
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