FAIRmat-NFDI / nomad-parser-plugins-simulation / 28781299468
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LAST BUILD BRANCH: fix/wannier90-wien2k-numeric-sites
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Jobs 1
Files 96
Run time 1min
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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
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60.88
 -17.19% src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
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 -12.16% src/nomad_simulation_parsers/parsers/exciting/parser.py
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75.15
 -7.16% src/nomad_simulation_parsers/parsers/vasp/xml_parser.py
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63.84
 -8.82% src/nomad_simulation_parsers/parsers/ams/parser.py
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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
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74.02
 -25.98% tests/parsers/test_exciting_parser.py
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 -25.23% tests/parsers/test_ams_parser.py
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 -17.31% tests/parsers/test_quantumespresso_parser.py
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48.94
 -51.06% src/nomad_simulation_parsers/parsers/vasp/parser.py
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 -32.88% tests/parsers/test_octopus_parser.py
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38.5
 14.48% src/nomad_simulation_parsers/parsers/yambo/parser.py
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 -24.71% tests/parsers/test_gpaw_parser.py
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 0.89% src/nomad_simulation_parsers/parsers/crystal/parser.py
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 -10.28% src/nomad_simulation_parsers/parsers/gpaw/parser.py
15
88.37
 -11.63% tests/parsers/test_wannier90_parser.py
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9
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 1.16% src/nomad_simulation_parsers/parsers/quantumespresso/parser.py
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 -2.94% tests/parsers/test_abinit_parser.py
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 -1.53% src/nomad_simulation_parsers/parsers/gpaw/gpw_parser.py
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 13.51% src/nomad_simulation_parsers/parsers/utils/general.py
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 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