feat(pt_expt): O(N) on-device NeighborGraph builders — vesin & nvalchemiops (PR-C) - #5714

Merged

OutisLi merged 14 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-graph-builders-prC

Jul 4, 2026

Commits on Jul 2, 2026

feat(pt_expt): vesin.torch carry-all NeighborGraph builder
Han Wang
committed
cb8ddcc
feat(pt_expt): route neighbor_graph_method='vesin' to the vesin builder
Han Wang
committed
f092147
feat(pt_expt): nvalchemiops carry-all NeighborGraph builder (CUDA, frame-batched)
Han Wang
committed
e10da23
feat(pt_expt): route neighbor_graph_method='nv' to the nvalchemiops builder
Han Wang
committed
6bc06ff
feat(pt_expt): select the graph builder in DeepEval/.pt2 graph inference
Han Wang
committed
f408b17
fix(pt_expt): guard vesin builder nf==0 cat + test dpmodel nv reject
Han Wang
committed
78f6c24
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
6048490

Commits on Jul 3, 2026

refactor(pt_expt): CPU-testable nv matrix decode + builder scope docs (review)
Han Wang
committed
6905918
test(pt_expt): restore sys.modules snapshot in plugin entry-point test
Han Wang
committed
6422007
fix(pt_expt): O(N) graph builders exclude virtual atoms (atype < 0)
Han Wang
committed
6396068
refactor(pt_expt): graph-builder modules own the vesin/nv searches; legacy strategies delegate
Han Wang
committed
2f7ea9e
fix(pt_expt): fail fast on explicit neighbor_graph_method for ineligible descriptors
Han Wang
committed
a6eb9bc
fix(pt_expt): document + fail fast the neighbor_graph_method / nlist_backend split
Han Wang
committed
d2cf920

Commits on Jul 4, 2026

chore: drop unused periodic locals flagged by CodeQL
Han Wang
committed
0134100