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feat(dpmodel,pt_expt,cc): graph-native DPA-2 — first message-passing model on the NeighborGraph lower (PR-G-dpa2) - #5779

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wanghan-iapcm merged 82 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-graph-dpa2

Jul 19, 2026

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feat(dpmodel,pt_expt,cc): graph-native DPA-2 — first message-passing model on the NeighborGraph lower (PR-G-dpa2)#5779
wanghan-iapcm merged 82 commits into
deepmodeling:masterfrom
wanghan-iapcm:feat-graph-dpa2

Commits on Jul 12, 2026
- feat(dpmodel): segment_max/segment_softmax over trailing feature dims
  Han Wang
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  8bea38f
- feat(dpmodel): repformer graph twins for cal_hg/cal_grrg/symmetrization_op
  Han Wang
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  ba95854
- feat(dpmodel): repformer layer graph twins for g1_conv / g2_g1g1
  Han Wang
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  79dc371
- refactor(dpmodel): graph-twin naming convention <func_name>_graph
  Han Wang
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  b513622
- feat(dpmodel): graph twins for repformer attention ops
  Han Wang
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  2c32acc
- feat(dpmodel): RepformerLayer.call_graph
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  83babe4
- test(dpmodel): cover update_chnnl_2=False and cal_gg1=None in RepformerLayer.call_graph parity
  Han Wang
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  b75374f
- feat(dpmodel): DescrptBlockRepformers.call_graph + exchange seam
  Han Wang
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  a1e00c3
- feat(dpmodel): graph-native DPA2 (uses_graph_lower, call_graph, dense adapter)
  Han Wang
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  3b89378
- test(dpmodel): pin dpa2 adapter davg-nonzero divergence; exercise real _block_graph
  Han Wang
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  21a4ee1
- docs(dpmodel): correct davg-residual root-cause framing in dpa2 call_graph Notes
  Han Wang
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  9fbe20d
- feat(pt_expt): dpa2 graph lower routing tests + border_op graph exchange
  Han Wang
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  69f4c4b
- test(pt_expt): pin repformer parallel test to the dense route
  Han Wang
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  6c7c7f4
- feat(dpmodel,pt_expt): owned-node (n_local) energy mask in graph output reduction
  Han Wang
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  b08304d
- feat(pt_expt): with-comm graph .pt2 artifact for message-passing models
  Han Wang
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  650b715
- test(cc): dpa2 graph .pt2 fixtures + universal gtest row
  Han Wang
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  99d714e
- feat(cc): multi-rank message-passing graph route (run_model_graph_with_comm)
  Han Wang
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  c9e91ae
- fix(cc): fail loudly on empty rank in MP graph route; fix stale comment
  Han Wang
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  fef2d53
- test(lmp): dpa2 graph LAMMPS single- and multi-rank tests
  Han Wang
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  83179f1
- fix(cc): put nlocal/nghost comm tensors on model device for graph with-comm route
  Han Wang
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  b0fe611
- docs: DPA-2 graph-native inference route (pt_expt)
  Han Wang
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  6d7e151
Commits on Jul 13, 2026
- test(lmp): scale dpa2 MP virial tolerance; bound empty-rank deadlock with timeout
  Han Wang
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  1e9c15b
- fix(pt_expt): derive graph-trace device from model params, not global DEVICE
  Han Wang
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  966d378
- test(pt_expt): dpa2 joins KNOWN_GRAPH_DENSE_DIVERGENT in default-fallback test
  Han Wang
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  9a365e3
- test(pt_expt): per-model divergence envelopes in default-fallback test
  Han Wang
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  854d654
- [pre-commit.ci] auto fixes from pre-commit.com hooks
  
  pre-commit-ci[bot]
  authored and
  Han Wang
  committed
  2e49936
- style: fix ruff C408/B905 in repformer graph-ops test
  Han Wang
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  1e5cd13
- fix(dpmodel): dpa2 dense call must not route through divergent graph adapter
  Han Wang
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  bc0d70a
- test(dpa2): exclude AOTInductor graph .pt2 from LeakSanitizer build
  Han Wang
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  778a4bc
- [pre-commit.ci] auto fixes from pre-commit.com hooks
  pre-commit-ci[bot]
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  37863e2
- test(dpa2): make LSAN graph-section skip deterministic via explicit env flag
  Han Wang
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  10a359d
- docs(dpa2): note graph-route attention cutoff smoothness
  Han Wang
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  c633186
- feat(dpmodel): fixed-phantom-count smooth attention on the dpa2 graph route
  Han Wang
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  2c29ace
- [pre-commit.ci] auto fixes from pre-commit.com hooks
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Commits on Jul 14, 2026
- docs(dpmodel): numpydoc sections for the phantom-compensated attention kernels
  Han Wang
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  b73302b
- docs(dpmodel,pt_expt): numpydoc sections for all remaining PR-added methods
  Han Wang
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  58c23e4
- fix(pt_expt): collective empty-rank preflight + extended-axis aparam on graph MP route
  Han Wang
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  34370df
- test(dpa2): address review nits (pairs=None coverage, dup fixture, NoPBC check, unused import)
  Han Wang
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  314a371
- [pre-commit.ci] auto fixes from pre-commit.com hooks
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  9e33f1c
- test(dpa2): tighten graph-vs-dense envelope post-compensation + prove graph route taken
  Han Wang
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  569dfd7
- test(lammps): DPA2 graph empty-subdomain (nlocal=0, nghost>0) MP==SP regression
  Han Wang
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  1265c66
- docs(dpa2): document pt_expt eager/training default-flip + legacy escape hatch
  Han Wang
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  a266a3b
- feat(pt_expt): graph-native Hessian + fix fparam graph export/train (OutisLi P1s)
  Han Wang
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  ffbc655
- [pre-commit.ci] auto fixes from pre-commit.com hooks
  pre-commit-ci[bot]
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  b048e23
- fix(pt_expt): derive graph trace edge_capacity from real edge count, not sel
  Han Wang
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  2acc142
- fix(pt_expt,dpmodel): graph-lower aparam is flat (N, nda) on the node axis
  Han Wang
  committed
  37ce12d
- fix(pt_expt): gate the graph default-flip to energy-output models
  Han Wang
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  cc29057
- fix(cc): graph aparam width + ghost-only-rank synthesis; bound all MPI test runs
  Han Wang
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  e95f2ba
- [pre-commit.ci] auto fixes from pre-commit.com hooks
  pre-commit-ci[bot]
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  569d40c
- perf(cc,pt_expt): cache empty-rank preflight on ago==0; split n_local from host comm scalars
  Han Wang
  committed
  acc973d
- [pre-commit.ci] auto fixes from pre-commit.com hooks
  pre-commit-ci[bot]
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  a2496a0
- fix(pt_expt): persist disable_graph_lower across checkpoint restart
  Han Wang
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  994813b
- [pre-commit.ci] auto fixes from pre-commit.com hooks
  pre-commit-ci[bot]
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  bb4d6c2
- fix(dpmodel): signed phantom count -- smooth graph attention for arbitrary degree
  Han Wang
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  ad0a954
Commits on Jul 15, 2026
- fix(pt_expt): keep the graph-lower routing bool out of traced forwards; CI fixes
  Han Wang
  committed
  95b3dee
- Merge master into feat-graph-dpa2 (integrate #5758 dpa1 graph CUDA rework)
  Han Wang
  committed
  44ebdda
- [pre-commit.ci] auto fixes from pre-commit.com hooks
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  990053c
- fix(dpmodel,pt_expt): gate nonzero-mean dpa2 off the graph default; dpa2-aware torch<2.6 guard
  Han Wang
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  41bbd49
- style(pt_expt): explicit device on the graph_lower_disabled buffer init
  Han Wang
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  bc90a20
- docs: use the LAMMPS-native 'ghost' terminology for the extended region
  Han Wang
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  d33ad3b
- fix(dpmodel,cc): strictly positive phantom floor; device-edge flat aparam; effective-layer pair capability
  Han Wang
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  8248d4d
- hardening(cc): assert the flat graph-route aparam contract at the runner boundary
  Han Wang
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  643bb15
- hardening: assert three latent invariants surfaced by the merge audit
  Han Wang
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  486b146
- fix(pt_expt): fold extended_virial in the compiled translate; document per-task hatch granularity
  Han Wang
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  3006793
- fix(dpmodel): gate the phantom denominator floor to the negative-count regime
  Han Wang
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  5219119
- [pre-commit.ci] auto fixes from pre-commit.com hooks
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Commits on Jul 16, 2026
- fix(pt_expt): scope the Triton exclude_types veto to the graph dispatch
  Han Wang
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  017f861
- fix(dpmodel): soft slot-occupancy phantom denominator (positive AND cutoff-continuous)
  Han Wang
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  8011829
- Merge branch 'feat-graph-dpa2' of github.com:wanghan-iapcm/deepmd-kit into feat-graph-dpa2
  Han Wang
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  7e11d63
- fix(dpmodel): make _slot_occupancy export-safe on the unbacked pair axis
  Han Wang
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  206810e
- chore(tests): resolve CodeQL findings (import style, keepalive del)
  Han Wang
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  04ad574
- fix(dpmodel): keep gradients off the water-filling cumsum (inductor unbacked_bindings)
  Han Wang
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  8a1ac1f
- test(pt_expt): move graph with-comm export tests next to the dense twin
  Han Wang
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  9ed7caf
- fix(dpmodel): C1 slot-occupancy denominator (no force kink at the below-phantom surface)
  Han Wang
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  dfd49ef
- fix(dpmodel): log-space chi -- no division by a subnormal ph_e in the tail
  Han Wang
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  002713d
- Merge upstream/master into feat-graph-dpa2
  Han Wang
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  96604dd
- fix(dpmodel): float64 cut selection in the water-filling; correct the positivity proof
  Han Wang
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  ad6e39f
Commits on Jul 18, 2026
- Merge branch 'master' into feat-graph-dpa2
  OutisLi
  authored
  652ace4
- fix: address CodeRabbit round-3 findings (MPI fence placement, LSAN stale fixtures, accessor guard, ABI docs)
  Han Wang
  committed
  48ae340
- Merge branch 'feat-graph-dpa2' of github.com:wanghan-iapcm/deepmd-kit into feat-graph-dpa2
  Han Wang
  committed
  13b098b
- fix(pt_expt): trace graph lower on the model's device; fix CUDA test device placement
  Han Wang
  committed
  ed4c1be
Commits on Jul 19, 2026
- ci(cuda): raise Test CUDA job timeout to 480 min
  Han Wang
  committed
  cfe9cb9

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Commits on Jul 19, 2026