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nomad-coe / nomad-simulations
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DEFAULT BRANCH: develop
Repo Added 04 Jun 2024 10:07AM UTC
Token 5OmvjqxVQJnqUHvN964EvFffLgPQZapet regen
Build 876 Last
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05 Dec 2025 03:04PM UTC coverage: 82.165% (+0.008%) from 82.157%
19966999548

push

github

web-flow
migrate force calculations (#292)

* migrate force calculations

* ruff

* Remove empty normalize() from ForceCalculations and update tests

* ruff

7 of 7 new or added lines in 1 file covered. (100.0%)

7090 of 8629 relevant lines covered (82.16%)

2.46 hits per line

Relevant lines Covered
Build:
Build:
8629 RELEVANT LINES 7090 COVERED LINES
2.46 HITS PER LINE
Source Files on develop
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  • Changed 3
  • Source Changed 0
  • Coverage Changed 3
Coverage ∆ File Lines Relevant Covered Missed Hits/Line

Recent builds

Builds Branch Commit Type Ran Committer Via Coverage
19966999548 develop migrate force calculations (#292) * migrate force calculations * ruff * Remove empty normalize() from ForceCalculations and update tests * ruff push 05 Dec 2025 03:05PM UTC web-flow github
82.16
19854210415 develop Guard ModelSystem.normalize against numpy array inputs (#284) * Expand ModelSystem normalizer check to handle numpy arrays * variable renamed, test added * Added checks for PBC correctness push 02 Dec 2025 09:48AM UTC web-flow github
82.16
19530124068 develop Replace `GeometricSpace` and `Cell` by `Representation` (#263) # Refactor Cell/AtomicCell into unified Representation architecture Replace nested Cell/AtomicCell subsections with direct geometric property access through Representation inheri... push 20 Nov 2025 08:16AM UTC web-flow github
82.1
19530036027 develop assign representativve_system_index to zero for singleton, adjust tests (#283) push 20 Nov 2025 08:13AM UTC web-flow github
82.41
19430284692 develop Generalize `ElectronicEigenvalues` and add `MolecularOrbitals` (#280) * MolecularOrbitals according to TREXIO format * fix docstring about column major format * minor changes, add TODO, remove default mo_type, ruff * lift ElectronicEigenvalue... push 17 Nov 2025 12:53PM UTC web-flow github
82.41
19345083530 develop Electronic structure navigation (#215) Refactor orbital representation with `ElectronicState` schema and gateway architecture This refactoring introduces a new `ElectronicState`-based schema to replace the previous `OrbitalsState` system, im... push 13 Nov 2025 08:36PM UTC web-flow github
82.38
19328820682 develop dft implementation push 13 Nov 2025 10:43AM UTC web-flow github
83.59
19229009753 develop Fix import (#279) push 10 Nov 2025 10:48AM UTC web-flow github
82.65
19170712288 develop Migrate md (#261) * initial migration, restructuring, etc. * updating Rg, modularizing MDOutputs.normalize * further work on MDOutputs.normalize * save for testing * fix compile errors and restructure get_mol_rgs * rename model to method, re... push 07 Nov 2025 02:04PM UTC web-flow github
82.65
19133650650 develop fix beyond_hf.py (#276) push 06 Nov 2025 11:09AM UTC web-flow github
90.25
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