nomad-coe / nomad-simulations / 19769671994

Builds Branch Commit Type Ran Committer Via Coverage
19769671994 patch_model_system_normalizer variable renamed, test added Pull #284 Bernadette-Mohr github
82.19
19768666240 patch_model_system_normalizer Expand ModelSystem normalizer check to handle numpy arrays push Bernadette-Mohr github
82.1
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
82.1
19530036027 develop assign representativve_system_index to zero for singleton, adjust tests (#283) push web-flow github
82.41
19529562102 fix-representative-system-index assign representativve_system_index to zero for singleton, adjust tests push EBB2675 github
82.41
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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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 web-flow github
82.41
19428971736 molecular-orbitals Rename `ElectronicEigenvalues.value_contributions` to `ElectronicEigenvalues.contributions` Pull #280 EBB2675 github
82.41
19365437208 molecular-orbitals fix positional argument error Pull #280 EBB2675 github
82.41
19365279631 molecular-orbitals Update src/nomad_simulations/schema_packages/properties/molecular_orbitals.py Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> push web-flow github
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19365194612 molecular-orbitals switch to MolecularOrbitals(ElectronicEigenvalues) Pull #280 EBB2675 github
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19365158699 molecular-orbitals apply reviewer suggestions (docstrings and comments) Pull #280 EBB2675 github
82.4
19365101933 molecular-orbitals Update src/nomad_simulations/schema_packages/properties/electronic_eigenvalues.py Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> Pull #280 web-flow github
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19365078534 molecular-orbitals Update src/nomad_simulations/schema_packages/properties/electronic_eigenvalues.py Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com> push web-flow github
82.4