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FAIRmat-NFDI / nomad-parser-plugins-simulation / 19230465965
67%

Build:
DEFAULT BRANCH: develop
Ran 10 Nov 2025 11:45AM UTC
Jobs 1
Files 77
Run time 333min
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10 Nov 2025 11:44AM UTC coverage: 62.986% (+0.7%) from 62.304%
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Migrate md (#49)

* moved custom workflow props to h5md

* class name / import updates

* more renaming

* reverted outputs renaming to results

* update naming fhiaims

* removed old schema dependencies, working h5md tests

* simple rdf implementation

* generalize get_output() step 1 for rdfs

* generalized to msd outputs

* remove errors from msd for now

* reduced test data file

* update test data path

* corrected small test file and updated tests

* removed unused output list function

* updated get_ouput_data function, removed observable_type labeling

* revert nomad-simulations changes to pyproject

* simplified get_output

* ruff

* update CustomOutputs

* added diffusion constants

* add annotations and initial function for parsing ensemble custom data

* working up to custom ensemble outputs

* bonds and value magnitude for bond_len test

* custom ensemble hist working

* custom bond hist and vacf working

* fully working custom MD results

* update schema

* removed some logic complexity

* code clean

* ruff

* clean prints

* optional dep for mdanalysis

* ruff update

* h5md attribute annotation broken

* ruff format

* save before comment test

* non-commented annot working except rdf.value

* working tests again

* convert remaining annotations to use helper add_mapping_annotation

* code clean and formatting

* fix long line

* new cond dep approach

* clarifying h5_parser handling

* updated scalar detection

* improve skip @type

* match cond dep with nomad-sim version

* fixed lammps test and ruff after nomad-sims merge

* CI/CD with all deps

* ignore unused import for ruff

* close file in get_observable_type

290 of 328 new or added lines in 13 files covered. (88.41%)

10 existing lines in 4 files now uncovered.

4232 of 6719 relevant lines covered (62.99%)

0.63 hits per line

New Missed Lines in Diff

Lines Coverage ∆ File
2
97.45
-0.81% tests/parsers/test_lammps_parser.py
12
35.48
0.59% src/nomad_simulation_parsers/parsers/utils/mdanalysisparser.py
24
85.31
-3.48% src/nomad_simulation_parsers/parsers/h5md/parser.py

Uncovered Existing Lines

Lines Coverage ∆ File
1
85.31
-3.48% src/nomad_simulation_parsers/parsers/h5md/parser.py
1
75.0
-1.32% src/nomad_simulation_parsers/parsers/quantumespresso/common.py
3
35.48
0.59% src/nomad_simulation_parsers/parsers/utils/mdanalysisparser.py
5
78.72
-10.64% src/nomad_simulation_parsers/parsers/quantumespresso/pwscf/parser.py
Jobs
ID Job ID Ran Files Coverage
1 19230465965.1 10 Nov 2025 11:45AM UTC 77
62.99
GitHub Action Run
Source Files on build 19230465965
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  • Changed 14
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  • Coverage Changed 14
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
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