FAIRmat-NFDI / nomad-simulations

87%

LAST BUILD ON BRANCH develop

branch: develop

CHANGE BRANCH

x

Reset

Sync Branches

• develop
• 240-disambiguate-crystal-symmetry-symbols-port
• add-bsdft
• add-generic-mass
• add-legend
• add-semi-empirical-methods
• add-sic
• add-workflow-docs
• archive_data_update
• auto-generate-docs
• basis-set-canonicalization
• bulky-to-hdf5
• change-pp-atomsstate-ref-direction
• check-atom-particles
• clarify-spin-terminology
• determinant-fix
• dft-type
• distinguish-modelmethod-numerical-settings
• extend_forcefield_parameters_v2
• feature/eigenvalues-kpoints-axis
• feature/selfconsistency-flexible-units
• fix-archive_to_universe
• fix-basis-set-container
• fix-ci-dependency-versions
• fix-compute-cutoff-radius
• fix-deploy-action
• fix-ee-mo
• fix-extract-band-gap
• fix-kmesh-high-symmetry-ase-lattice-mismatch
• fix-kmesh-use-ase-get-special-points
• fix-kmesh-use-seekpath
• fix-ms-ase-velocities
• fix-multiref-inheritance
• fix-non-conv-lattices
• fix-non-existent-outputs-attrb
• fix-orbital-localization
• fix-particle-cgbeadstate
• fix-qc-references
• fix-scf-outputs
• fix-workflow
• fix/418-dead-fermi-references
• fix/421-hubbard-not-electronicstate
• fix/428-429-wyckoff
• fix/452-454-scf-convergence-split
• fix/issue-126-kmesh-normalization-order
• hdf5-datasets-for-bulky-numerics
• integrate-atom-parameters
• libxc-consistency
• local-coupled-cluster
• metadata-extractor
• migrate-tutorial
• mo-cube
• multiref-archive-labels
• multireference-qc
• nao
• nonlocal-correlation
• norm-migration
• norm-migration-patch
• oniom-methods
• orb-volume
• post-transfer-hygiene
• prune_long_trajectory
• qc-super
• rdf
• refactor-explanation-docs
• refactor-explanation-docs-p186-integration
• remove-temp-tests
• rename-qc-methods-for-consistency
• rename-semi-empirical
• replace_getattr_with_direct_access
• review-ruff-ignores
• rm-eln-annotations
• screening-dielectric-type
• test-geometry-optimization-edge-cases
• tighten-atomsstate-definition
• typed-physical-constraints
• v0.6.0
• v0.7.0
• v0.8.0
• vasp-hybrid-aliases
• vasp-xc-aliases
• warnings_and_errors
• warnings_and_errors-JFR
• xc-freeform-component-backfill

Build # 32400814749

Build Type

push

github

Committed by web-flow

Commit Message

Replace the ambiguous `ModelSystem.total_spin` with `total_spin_multiplicity`, a `strictly_positive_int` storing the spin multiplicity 2S+1, and clarify its description. This matches the name used by the ORCA parser (#182). (#445)

Also flag the legacy `AtomsState.spin` for migration to `AtomsState.electronic_state.spin_orbit_state` (TODO).

Resolves the system-level part of #434; the `AtomsState.spin` migration remains open there.

Coverage Stats

2 of 2 new or added lines in 1 file covered. (100.0%)

10019 of 11518 relevant lines covered (86.99%)

2.61 hits per line