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orbital-materials / orb-models Public

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Reimplement from_ase_atoms_list with parallel Alchemi-based graph construction #154

Merged

vsimkus merged 5 commits intoorbital-materials:mainorbital-materials/orb-models:mainfrom

zdcao121:feat/parallel-from-ase-atoms-listzdcao121/orb-models:feat/parallel-from-ase-atoms-listCopy head branch name to clipboard

Mar 15, 2026

Conversation Commits5 (5)Checks Files changed

Merged

Reimplement from_ase_atoms_list with parallel Alchemi-based graph construction #154
vsimkus merged 5 commits intoorbital-materials:mainfrom
zdcao121:feat/parallel-from-ase-atoms-list

Commits

Commits on Mar 14, 2026

Reimplement from_ase_atoms_list with parallel Alchemi-based graph construction

zdcao121
and
claude
committed
Add tests for parallel from_ase_atoms_list

zdcao121
and
claude
committed

Commits on Mar 15, 2026

Address PR review: charge/spin all-or-nothing, improve tests

zdcao121
and
claude
committed
Fix ruff lint and format errors

zdcao121
and
claude
committed
Mypy + added max_num_neighbors to all Adaptor.from_* signatures for consistency
vsimkus
committed

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