Reimplement from_ase_atoms_list with parallel Alchemi-based graph construction #154
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vsimkus merged 5 commits intoorbital-materials:mainfrom Mar 15, 2026
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…struction Override from_ase_atoms_list in ForcefieldAtomsAdapter to leverage batch_compute_pbc_radius_graph for parallel graph construction, instead of processing atoms one by one sequentially. Closes orbital-materials#152 Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
zdcao121
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vsimkus
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Test equivalence with sequential processing, non-periodic systems, single-atom fallback, empty list error, and charge/spin handling. Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
vsimkus
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Mar 14, 2026
- Change charge/spin to all-or-nothing: raise ValueError if only some atoms have charge/spin instead of using default values - Move AtomGraphs import to top of test file - Add sequential equivalence comparison in non-periodic test - Add senders/receivers/vectors assertions in single-atom fallback test - Add test for mixed charge/spin raising error Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
- Add strict=True to zip() call - Apply ruff format to both source and test files Co-Authored-By: Claude Opus 4.6 <noreply@anthropic.com>
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Summary
from_ase_atoms_listinForcefieldAtomsAdapterto leveragebatch_compute_pbc_radius_graphfor parallel Alchemi-basedgraph construction
parallel instead of one by one
Closes #152
Test plan
from_ase_atomsValueError🤖 Generated with Claude Code