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nomad-coe / nomad-simulations / 17122209592
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DEFAULT BRANCH: develop
Ran 21 Aug 2025 09:00AM UTC
Jobs 1
Files 44
Run time 1min
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21 Aug 2025 08:59AM UTC coverage: 66.442% (+0.4%) from 66.064%
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180 check creation of composition formula (#239)

* a mess of preliminary changes, including new implementation of ModelSystem.symbols, get_bond_list, get_root, etc

* working tests

* clean comments

* type annotation for idx

* ruff

* idx type condition fix

* redo of resolve_comp_formula & symbols from review, still messy but tests work

* cleaned composition formula, added new functionality for missing branch labels,  and fixed typing issue in tests, updated test results

* refactor get_symbols

* is_root_system simplified

* get_root_system simplified

* bond_list is getter only

* robust sorting in get_composition

* fix util imports

* fixed utils mypy error

* ruff

* commented out get_symbols logger for now

* moved ArchiveSection out of type checking, utils

* ruff

* clean out old bond_list function

* remove get_formula from particles

* get composition formula for root

* new is_atomic criterion, new reassignment policy for ParticleStates

* one more logical tweak for particle_states reassignment and is_atomic

* clean are_valid_chemical_symbols() out

* fixed bug in test

105 of 108 new or added lines in 4 files covered. (97.22%)

2459 of 3701 relevant lines covered (66.44%)

0.66 hits per line

New Missed Lines in Diff

Lines Coverage ∆ File
3
83.58
2.02% src/nomad_simulations/schema_packages/model_system.py
Jobs
ID Job ID Ran Files Coverage
1 17122209592.1 21 Aug 2025 09:00AM UTC 44
66.44
GitHub Action Run
Source Files on build 17122209592
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  • Changed 4
  • Source Changed 0
  • Coverage Changed 4
Coverage ∆ File Lines Relevant Covered Missed Hits/Line
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