FAIRmat-NFDI / nomad-parser-plugins-simulation / 28781299468
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Files 96
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coverage: 73.599% (-0.5%) from 74.09%
28781299468

Pull #170

github

ndaelman-hu 
Address review feedback: fix AMS band-gap fallback, DOSCAR suffix, stale eigenvalue mappings

- AMS: the tuple/list fallback in `get_band_gaps` called
  `calculate_band_gap_from_occupations` with an unknown `threshold`
  keyword and indexed its dict return as a list; use
  `occupation_threshold` and append the single dict
- VASP OUTCAR: derive the DOSCAR suffix with `removeprefix('OUTCAR')`;
  `str.strip` removed any of those characters from both ends and could
  mangle uppercase suffixes
- VASP: consolidate `ElectronicEigenvalues` property mappings on the
  current payload keys (`.value`, `.occupation`, `.n_levels`,
  `.spin_channel`); they were previously split between stale
  `.eigenvalues`/`.occupations` annotations and a leftover
  `ElectronicBandStructure` class acting on the shared inherited
  quantities
- VASP: remove unused `get_band_structures` methods (stale payload
  keys, no mapping references them since the revert to
  `electronic_eigenvalues`)
- Tests: cover the AMS tuple/list fallback and the OUTCAR/DOSCAR suffix
  resolution; correct the `test_zero_gap_metal` docstring to describe
  the threshold-based behavior for partial occupations
Pull Request #170: Migration of fundamental system and electronic properties for normalization to results

1360 of 1978 new or added lines in 39 files covered. (68.76%)

23 existing lines in 8 files now uncovered.

8960 of 12174 relevant lines covered (73.6%)

0.74 hits per line

Uncovered Changes

Lines Coverage ∆ File
105
60.88
-17.19% src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
68
72.8
-12.16% src/nomad_simulation_parsers/parsers/exciting/parser.py
59
75.15
-7.16% src/nomad_simulation_parsers/parsers/vasp/xml_parser.py
37
63.84
-8.82% src/nomad_simulation_parsers/parsers/ams/parser.py
34
71.34
-3.88% src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py
33
61.86
-3.19% src/nomad_simulation_parsers/parsers/octopus/parser.py
33
74.02
-25.98% tests/parsers/test_exciting_parser.py
28
74.77
-25.23% tests/parsers/test_ams_parser.py
27
82.69
-17.31% tests/parsers/test_quantumespresso_parser.py
24
48.94
-51.06% src/nomad_simulation_parsers/parsers/vasp/parser.py
24
67.12
-32.88% tests/parsers/test_octopus_parser.py
22
38.5
14.48% src/nomad_simulation_parsers/parsers/yambo/parser.py
21
75.29
-24.71% tests/parsers/test_gpaw_parser.py
19
73.89
0.89% src/nomad_simulation_parsers/parsers/crystal/parser.py
18
82.98
-10.28% src/nomad_simulation_parsers/parsers/gpaw/parser.py
15
88.37
-11.63% tests/parsers/test_wannier90_parser.py
10
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-6.9% tests/parsers/test_vasp_parser.py
9
54.83
1.16% src/nomad_simulation_parsers/parsers/quantumespresso/parser.py
8
87.83
-2.94% tests/parsers/test_abinit_parser.py
7
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1.0% src/nomad_simulation_parsers/parsers/wannier90/parser.py
6
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-7.89% tests/parsers/test_crystal_parser.py
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2.76% src/nomad_simulation_parsers/parsers/abinit/parser.py
4
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-1.53% src/nomad_simulation_parsers/parsers/gpaw/gpw_parser.py
2
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13.51% src/nomad_simulation_parsers/parsers/utils/general.py
1
52.55
4.56% src/nomad_simulation_parsers/parsers/fhiaims/parser.py

Coverage Regressions

Lines Coverage ∆ File
9
63.84
-8.82% src/nomad_simulation_parsers/parsers/ams/parser.py
6
54.83
1.16% src/nomad_simulation_parsers/parsers/quantumespresso/parser.py
3
87.83
-2.94% tests/parsers/test_abinit_parser.py
1
73.89
0.89% src/nomad_simulation_parsers/parsers/crystal/parser.py
1
72.8
-12.16% src/nomad_simulation_parsers/parsers/exciting/parser.py
1
61.86
-3.19% src/nomad_simulation_parsers/parsers/octopus/parser.py
1
60.88
-17.19% src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
1
38.5
14.48% src/nomad_simulation_parsers/parsers/yambo/parser.py
Jobs
ID Job ID Ran Files Coverage
1 28781299468.1 96
73.6
GitHub Action Run
Source Files on build 28781299468