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

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wanghan-iapcm merged 33 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-graph-pt2-prB

Jul 2, 2026

Merged

feat(pt_expt): graph-native dpa1 — .pt2 export + compiled training + C++ inference single & multi-rank (NeighborGraph PR-B)#5604
wanghan-iapcm merged 33 commits into
deepmodeling:masterfrom
wanghan-iapcm:feat-graph-pt2-prB

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

Commits

Commits on Jun 29, 2026

Commits on Jun 30, 2026

Commits on Jul 1, 2026