nomad-coe / nomad-simulations / 19944100179

Builds Branch Commit Type Ran Committer Via Coverage
19944100179 289-migrate-forcecalculations ruff Pull #292 JFRudzinski github
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19943657508 289-migrate-forcecalculations migrate force calculations push JFRudzinski github
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19942604733 289-migrate-forcecalculations 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 web-flow github
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19897746880 add_pseudo_potential Update src/nomad_simulations/schema_packages/numerical_settings.py reviewer: clarify language for quantum numbers Co-authored-by: Esma B. Boydas <80156958+EBB2675@users.noreply.github.com> Pull #288 web-flow github
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19897691383 add_pseudo_potential Update src/nomad_simulations/schema_packages/numerical_settings.py reviewer: clarify how NC PP are represented Co-authored-by: Esma B. Boydas <80156958+EBB2675@users.noreply.github.com> Pull #288 web-flow github
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19895422281 add_pseudo_potential Apply ruff formatting push ndaelman-hu github
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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 web-flow github
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19821379694 patch_model_system_normalizer Added checks for PBC correctness Pull #284 Bernadette-Mohr github
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19769671994 patch_model_system_normalizer variable renamed, test added Pull #284 Bernadette-Mohr github
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19768666240 patch_model_system_normalizer Expand ModelSystem normalizer check to handle numpy arrays push Bernadette-Mohr github
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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 web-flow github
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19530036027 develop assign representativve_system_index to zero for singleton, adjust tests (#283) push web-flow github
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19529562102 fix-representative-system-index assign representativve_system_index to zero for singleton, adjust tests push EBB2675 github
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19529413575 fix-representative-system-index 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 web-flow github
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19506886153 add-representation-section Add comprehensive documentation for Representation architecture: - Replace stub model_system.md with complete guide covering unified architecture, direct property access, alternative representations, normalization workflow, and quick start examp... Pull #263 ndaelman-hu github
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