feat(pt_expt): pluggable NeighborList strategy + O(N) vesin neighbor list for Python/ASE inference - #5491

Merged

wanghan-iapcm merged 12 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-pluggable-nlist-vesin

Jun 6, 2026

Commits on Jun 3, 2026

feat(dpmodel/pt_expt): pluggable NeighborList strategy + O(N) vesin builder
Han Wang
committed
2508b58
test(pt_expt): use pytest.mark.parametrize for neighbor-list equivalence tests
Han Wang
committed
6fd4ee5
feat(pt): support O(N) vesin nlist_backend for the pt backend
Han Wang
committed
4a64333
test(pt/pt_expt): add multi-frame vesin neighbor-list coverage
Han Wang
committed
6a00c4c
refactor(pt_expt): pin vesin input device with `with torch.device(...)`
Han Wang
committed
1ce1b79
fix(pt_expt): handle zero-atom frames in VesinNeighborList
Han Wang
committed
2f57119
fix(pt_expt): type-distinguish the vesin nlist for the eval_descriptor path
Han Wang
committed
def1a96
fix(pt): disable vesin nlist for models carrying a data modifier
Han Wang
committed
803ccb7
fix(pt): restrict vesin nlist to energy models
Han Wang
committed
b871e91

Commits on Jun 4, 2026

docs(model): type and document neighbor_list on ener_model call/forward
Han Wang
committed
1c7f2ef

Commits on Jun 6, 2026

test(pt_expt): place neighbor-list equivalence inputs on DEVICE
Han Wang
committed
a78a564
test(pt_expt): use env.DEVICE instead of value-importing DEVICE
Han Wang
committed
cc3ef42