More efficient Orb state_to_atoms_graph calculation#165
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AdeeshKolluru merged 1 commit intomainfrom Apr 18, 2025
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janosh
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state_to_atoms_graph calculation
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Summary
Makes Orb's
state_to_atoms_graphcalculation slightly more efficient with a single loop across the batch by reverting frombatch_compute_pbc_radius_graphwhich internally was already looping across the batch.