23433321759
73%
develop: 74%

Ran 23 Mar 2026 10:45AM UTC

Jobs 1

Files 93

Run time 1min

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Committed 23 Mar 2026 10:42AM UTC coverage: 70.198% (+0.7%) from 69.547%

Build # 23433321759

Build Type

Pull #150

github

Committed by

web-flow

Commit Message

Scf convergence migration (#151)

  Migrate SCF convergence data to unified `scf_steps` and workflow model

  Standardizes SCF convergence handling across 8 parsers (abinit, ams, crystal,
  exciting, fhiaims, gpaw, quantumespresso, vasp).

  - Extract SCF iteration data into `outputs.scf_steps` sections
  - Populate `workflow2` convergence targets for all workflow types
  - Update schema mappings and add comprehensive tests

  Depends on FAIRmat-NFDI/nomad-simulations#260

Pull Request Pull Request #150: Schema update convergence targets

Coverage Stats

988 of 1127 new or added lines in 33 files covered. (87.67%)

362 existing lines in 12 files now uncovered.

6487 of 9241 relevant lines covered (70.2%)

0.7 hits per line

Uncovered Changes

Lines	Coverage	∆	File
31	78.07	-2.32%	src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
23	75.22	-8.93%	src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py
22	73.0	-4.86%	src/nomad_simulation_parsers/parsers/crystal/parser.py
19	72.66	-14.3%	src/nomad_simulation_parsers/parsers/ams/parser.py
18	82.31	-2.87%	src/nomad_simulation_parsers/parsers/vasp/xml_parser.py
7	84.96	7.35%	src/nomad_simulation_parsers/parsers/exciting/parser.py
6	90.77	-9.23%	tests/parsers/test_abinit_parser.py
5	47.34	2.85%	src/nomad_simulation_parsers/parsers/fhiaims/parser.py
4	83.76	10.2%	src/nomad_simulation_parsers/parsers/abinit/parser.py
1	93.26	47.67%	src/nomad_simulation_parsers/parsers/gpaw/parser.py
1	21.98	-50.06%	src/nomad_simulation_parsers/parsers/gromacs/mdanalysis_parser.py
1	80.89	0.0%	src/nomad_simulation_parsers/parsers/lammps/parser.py
1	53.67	-17.01%	src/nomad_simulation_parsers/parsers/quantumespresso/parser.py

Coverage Regressions

Lines	Coverage	∆	File
135	40.39	-2.19%	src/nomad_simulation_parsers/parsers/utils/mdanalysisparser.py
64	21.98	-50.06%	src/nomad_simulation_parsers/parsers/gromacs/mdanalysis_parser.py
57	53.67	-17.01%	src/nomad_simulation_parsers/parsers/quantumespresso/parser.py
55	74.48	-8.98%	src/nomad_simulation_parsers/parsers/gromacs/parser.py
13	65.05	-6.99%	src/nomad_simulation_parsers/parsers/octopus/parser.py
12	47.34	2.85%	src/nomad_simulation_parsers/parsers/fhiaims/parser.py
8	75.22	-8.93%	src/nomad_simulation_parsers/parsers/vasp/outcar_parser.py
7	72.66	-14.3%	src/nomad_simulation_parsers/parsers/ams/parser.py
4	73.0	-4.86%	src/nomad_simulation_parsers/parsers/crystal/parser.py
4	94.44	5.06%	tests/parsers/test_gromacs_parser.py
2	97.22	-0.78%	src/nomad_simulation_parsers/schema_packages/gromacs.py
1	80.0	-0.43%	src/nomad_simulation_parsers/parsers/wannier90/parser.py

Jobs

ID	Job ID	Ran	Files	Coverage
1	23433321759.1	23 Mar 2026 10:45AM UTC	93	70.2	GitHub Action Run

FAIRmat-NFDI / nomad-parser-plugins-simulation / 23433321759
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develop: 74%

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FAIRmat-NFDI / nomad-parser-plugins-simulation / 23433321759 73% develop: 74%

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Source Files on build 23433321759

FAIRmat-NFDI / nomad-parser-plugins-simulation / 23433321759
73%
develop: 74%

README BADGES
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