feat(pt_expt): graph-native dpa1 — .pt2 export + compiled training + C++ inference single & multi-rank (NeighborGraph PR-B) - #5604

Merged

wanghan-iapcm merged 33 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-graph-pt2-prB

Jul 2, 2026

Commits on Jun 29, 2026

feat(pt_expt): forward_common_lower_graph_exportable trace target for graph .pt2 export
Han Wang
committed
b87ac50
fix(pt_expt): B1.1 review — test forward_lower_graph_exportable (both do_atomic_virial branches), dedup key-translation, drop redundant detach
Han Wang
committed
ee8db1b
test(dpmodel): codify static edge_capacity contract for build_neighbor_graph
Han Wang
committed
7437d54
feat(pt_expt): graph .pt2 export branch + lower_input_kind metadata
Han Wang
committed
1051a0d
fix(pt_expt): B1.3 review — persist static edge_capacity (E_max) in graph .pt2 metadata for the C++ hub (B2)
Han Wang
committed
148fa0e
test(pt_expt): graph .pt2 DeepEval parity vs eager dense dpa1 (pbc+nopbc, 1e-10)
Han Wang
committed
ce2fd12
fix(pt_expt): compiled training runs the graph lower (eager==compiled); drop force_legacy_descriptor
Han Wang
committed
e35fc38
docs(pt_expt): B1 final-review minors — document nloc==1 unravel-skip + legacy-gate assumption in the graph compile path
Han Wang
committed
47fb700
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
b046874
feat(pt_expt): graph .pt2 uses a dynamic edge axis (Dim(nedge)); drop static edge_capacity
Han Wang
committed
0d3860e
docs(pt_expt): B2.0 review — _strip_shape_assertions now documents the graph (dynamic-E) caller + edge-axis safety
Han Wang
committed
40487c4
test(infer): extend gen_dpa1.py with graph-eligible dpa1(attn_layer=0) generator
Han Wang
committed
9a8727b
feat(api_cc): graph-schema .pt2 ingestion in DeepPotPTExpt (single-rank)
Han Wang
committed
f97129c
fix(api_cc): cache mapping vector as member to fix OOB on ago>0 graph path
Han Wang
committed
074b3ff
test(api_cc): dpa1 graph .pt2 single-rank parity + fix graph output extraction
Han Wang
committed
26b2c9d
docs(infer): B2 final-review — correct gen_dpa1 graph-reference docstring (nlist .pt2, 1e-5)
Han Wang
committed
af92be1
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
b25fdfc

Commits on Jun 30, 2026

fix(api_cc): guard graph remap single-rank-only + atomic-overload gtest (B2.5 follow-ups)
Han Wang
committed
10d82a6
feat(api_cc): non-MP multi-rank graph path (extended region + reverse-comm; no with-comm)
Han Wang
committed
7d37319
test(lammps): dpa1 graph .pt2 single + multi-rank (mpirun -n 2, local)
Han Wang
committed
92c35a6
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
e2e07f1
refactor(pt_expt): group node_capacity with graph-shape args, make edge_energy_deriv flags keyword-only
Han Wang
committed
942de1f
fix(dpmodel): clamp graph edge-scatter indices in-bounds (CUDA device-assert on graph .pt2 export)
Han Wang
committed
7658091
fix(dpmodel): export-safe modulo clamp for graph edge-scatter indices
Han Wang
committed
0f43731
fix(pt_expt): address AI review (CodeQL + CodeRabbit) on #5604
Han Wang
committed
afda4c7
feat(pt_expt): dp freeze --lower-kind {nlist,graph} for graph .pt2 export
Han Wang
committed
0ea2c34
test(api_cc): add deeppot_dpa1_graph.pt2 to universal/variant battery
Han Wang
committed
7a50e60

Commits on Jul 1, 2026

fix(pt_expt): address iProzd review — graph freeze defaults to .pt2 + modulo-clamp invariant test
Han Wang
committed
b4c0b49
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
4a76f6d
docs(dpmodel): document the graph edge-scatter modulo as the permanent fix + root cause
Han Wang
committed
c095e12
refactor(pt_expt): consolidate graph trace/sample builders (OutisLi review)
Han Wang
committed
3348c80
perf(api_cc): cache graph edge topology across steps + guard empty rank (OutisLi review)
Han Wang
committed
282f641
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
70b02fe