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FAIRmat-NFDI / nomad-parser-plugins-simulation / 23597689916
74%
develop: 74%

Build:
Build:
LAST BUILD BRANCH: lammps-parser_model-method
DEFAULT BRANCH: develop
Ran 26 Mar 2026 01:53PM UTC
Jobs 1
Files 93
Run time 12069min
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26 Mar 2026 01:45PM UTC coverage: 73.274% (+2.3%) from 70.928%
23597689916

Pull #156

github

Bernadette-Mohr
Schema update convergence targets (#150)

Add convergence target and SCF steps parsing to 8 parsers

Adds support for parsing workflow convergence criteria (`EnergyConvergenceTarget`, `ForceConvergenceTarget`) and SCF iteration data (`SCFSteps`) following schema updates in nomad-simulations#260.

**Parsers updated:** abinit, ams, crystal, exciting, fhiaims, gpaw, quantumespresso, vasp

**Implementation:** Uses direct class instantiation approach. Future migration to dict-based `m_def` mapping annotations should be tracked separately (see PR #162 for reference).

**Testing:** 39 unit tests added, all passing. Validated with production samples in `.tests/pr-150-convergence/`.

Depends on nomad-simulations#260

Co-authored-by: Joseph Rudzinski <joseph.rudzinski@physik.hu-berlin.de>
Co-authored-by: Nathan Daelman <nathan.daelman@physik.hu-berlin.de>
Pull Request #156: Gromacs parser results

274 of 320 new or added lines in 5 files covered. (85.63%)

679 existing lines in 28 files now uncovered.

7378 of 10069 relevant lines covered (73.27%)

0.73 hits per line

Uncovered Changes

Lines Coverage ∆ File
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2.41% src/nomad_simulation_parsers/parsers/gromacs/parser.py
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-0.7% src/nomad_simulation_parsers/parsers/gromacs/mdanalysis_parser.py
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0.0% src/nomad_simulation_parsers/parsers/utils/mdparserutils.py
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98.44
0.36% src/nomad_simulation_parsers/schema_packages/gromacs.py
1
95.42
0.5% tests/parsers/test_gromacs_parser.py

Coverage Regressions

Lines Coverage ∆ File
116
47.34
2.85% src/nomad_simulation_parsers/parsers/fhiaims/parser.py
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22.61
0.0% src/nomad_simulation_parsers/parsers/ams/file_parser.py
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53.67
-17.01% src/nomad_simulation_parsers/parsers/quantumespresso/parser.py
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73.0
-4.86% src/nomad_simulation_parsers/parsers/crystal/parser.py
48
75.22
-8.93% src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py
45
86.81
2.41% src/nomad_simulation_parsers/parsers/gromacs/parser.py
40
78.07
-2.32% src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
36
84.96
7.35% src/nomad_simulation_parsers/parsers/exciting/parser.py
35
83.76
10.2% src/nomad_simulation_parsers/parsers/abinit/parser.py
35
72.66
-14.3% src/nomad_simulation_parsers/parsers/ams/parser.py
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62.07
23.77% src/nomad_simulation_parsers/parsers/exciting/info_parser.py
26
82.31
-2.87% src/nomad_simulation_parsers/parsers/vasp/xml_parser.py
24
64.39
0.0% src/nomad_simulation_parsers/parsers/utils/mdparserutils.py
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65.05
-6.99% src/nomad_simulation_parsers/parsers/octopus/parser.py
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90.77
-9.23% tests/parsers/test_abinit_parser.py
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0.5% tests/parsers/test_gromacs_parser.py
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47.67% src/nomad_simulation_parsers/parsers/gpaw/parser.py
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-0.58% src/nomad_simulation_parsers/schema_packages/ams.py
2
95.92
0.09% src/nomad_simulation_parsers/schema_packages/crystal.py
2
93.75
-3.55% src/nomad_simulation_parsers/schema_packages/exciting.py
2
97.47
-0.15% src/nomad_simulation_parsers/schema_packages/fhiaims.py
2
95.35
-0.21% src/nomad_simulation_parsers/schema_packages/gpaw.py
2
98.95
0.01% src/nomad_simulation_parsers/schema_packages/h5md.py
2
94.12
2.45% src/nomad_simulation_parsers/schema_packages/quantumespresso/pwscf.py
2
97.62
0.03% src/nomad_simulation_parsers/schema_packages/vasp.py
2
97.75
0.05% src/nomad_simulation_parsers/schema_packages/wannier90.py
1
80.0
-0.43% src/nomad_simulation_parsers/parsers/wannier90/parser.py
1
96.61
0.18% src/nomad_simulation_parsers/schema_packages/abinit.py
Jobs
ID Job ID Ran Files Coverage
1 23597689916.1 26 Mar 2026 01:53PM UTC 93
73.27
GitHub Action Run
Source Files on build 23597689916
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  • List 93
  • Changed 43
  • Source Changed 0
  • Coverage Changed 43
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
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