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nomad-coe / nomad-simulations / 17035843243
82%

Build:
DEFAULT BRANCH: develop
Ran 18 Aug 2025 08:54AM UTC
Jobs 1
Files 37
Run time 1min
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18 Aug 2025 08:53AM UTC coverage: 72.337% (+2.6%) from 69.772%
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added previous ff schema from older version (#114)

* added previous ff schema from older version

* BondPotential roll out

* some unrelated fixes

* added test suite, and implemented for bond potentials

* half implemented normalize function for tabulated potentials to calculated missing forces or potentials automatically

* save a few changes

* finished tabulated potential norm and testing

* started angles, started to generalize, e.g., polynomial

* more angle progress

* 113 add force field schema gpt fill (#209)

* added missing FF terms draft by CGPT

* added GPT suggestions with ammendments + ruff

* checking tests

* ruff format

* fixed mypy errors and tabulate shape dimensions

* ruff

* broaden typing and using np array for tabulated list with units

* ruff

* missing np array

* ruff format

* many typos, removed fourierseriesangle

* ruff format

* fixed angle-dih format again

* deg -> rad

* ruff format

* add missing tests

* ruff

* avoid normalization of tab potentials when no units

* fix logger_+ ruff

* fixed consistency checks in FF with np.abs()

320 of 386 new or added lines in 2 files covered. (82.9%)

72 existing lines in 2 files now uncovered.

2390 of 3304 relevant lines covered (72.34%)

0.72 hits per line

New Missed Lines in Diff

Lines Coverage ∆ File
2
75.77
0.17% src/nomad_simulations/schema_packages/numerical_settings.py
64
82.98
src/nomad_simulations/schema_packages/force_field.py

Uncovered Existing Lines

Lines Coverage ∆ File
6
90.55
-0.82% src/nomad_simulations/schema_packages/atoms_state.py
66
81.33
6.9% src/nomad_simulations/schema_packages/model_system.py
Jobs
ID Job ID Ran Files Coverage
1 17035843243.1 18 Aug 2025 08:54AM UTC 37
72.34
GitHub Action Run
Source Files on build 17035843243
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  • Changed 5
  • Source Changed 0
  • Coverage Changed 5
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
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