fix(neighbors): zero dummy cell for non-periodic systems in alchemiops naive NL#576
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lil-lon wants to merge 1 commit into
Open
fix(neighbors): zero dummy cell for non-periodic systems in alchemiops naive NL#576lil-lon wants to merge 1 commit into
lil-lon wants to merge 1 commit into
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Summary
Related to #575.
Fix
The alchemiops naive backend returns a wrong neighbor list for non-periodic systems carrying a non-zero (dummy) cell, because the kernel wraps on every axis ignoring pbc.
Test
Extended
test_neighbor_list_implementationswith amolecule_dummy_cellaxis: non-periodic molecules carrying a dummy cell must still match the ASE reference across all backends.Confirmed that newly added tests fail without this patch.
Note
Slabs / partial pbc (e.g.
[T, T, F]) are not covered and still need the upstream fix (NVIDIA/nvalchemi-toolkit-ops#104).So, even after this PR is merged, we cannot close the above issue, but this PR would resolve the major path where molecule is called with dummy cell.
Checklist
Before a pull request can be merged, the following items must be checked: