feat(pt_expt): dpa1(attn_layer=0) graph-native NeighborGraph forward - #5583

Merged

wanghan-iapcm merged 69 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-dpmodel-graph-dpa1

Jun 29, 2026

Commits on Jun 25, 2026

feat(dpmodel): per-edge env_mat 4-vector (graph-native EnvMat)
Han Wang
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1267b1f
feat(dpmodel): DescrptBlockSeAtten.call_graph (attn_layer=0, segment_sum)
Han Wang
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3c75daf
feat(dpmodel): fail-fast on exclude_types in DescrptBlockSeAtten.call_graph
Han Wang
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836000d
feat(dpmodel): DescrptDPA1 dense call -> from-quartet->call_graph adapter (attn_layer=0)
Han Wang
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01beb47
feat(dpmodel): model.call_lower_graph (energy/atom-energy via segment_sum)
Han Wang
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2ac1306
test(dpmodel): remove PR-A import smoke test (no smoke tests in repo)
Han Wang
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0a00978
refactor(dpmodel): single public DescrptDPA1.call_graph; private block kernel; sw to dense adapter
Han Wang
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61668ef
feat(dpmodel): neighbor_graph_from_ijs + ASE carry-all builder (optional dep)
Han Wang
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c22bc13
feat(dpmodel): opt-in carry-all graph energy forward via neighbor_graph_method (Option B)
Han Wang
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178c174
refactor(dpmodel): explicit if/else for neighbor_graph_method routing in call_common
Han Wang
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09c8b33
feat(pt_expt): edge_energy_deriv (autograd grad(E,edge_vec) -> edge_force_virial)
Han Wang
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cfebef9
feat(pt_expt): forward_common_lower_graph (force/virial via edge_energy_deriv) + parity
Han Wang
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57202ae
test(pt_expt): move test_edge_energy_deriv into model/ (mirrors deepmd/pt_expt/model/)
Han Wang
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6e97423
test(pt_expt): dpa1(attn_layer=0) graph-path serialize round-trip + interop
Han Wang
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4e426af
test(pt_expt): move dpa1 graph serialize test into descriptor/
Han Wang
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ca77ac3
test(pt_expt): drop redundant dpa1 graph serialize test
Han Wang
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48c0ea4
test: dpa1 graph attn_layer=0 make_fx + type_one_side + multi-frame coverage
Han Wang
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33284bb
fix(dpmodel): only route graph-ELIGIBLE configs through call_graph; fall back to dense
Han Wang
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f85b0f6
test(dpmodel): regression-lock graph-ineligible (strip/exclude/no-mapping-ghosts) dense fallback
Han Wang
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01f84a1
style: fix D209 docstring in dpa1 fallback regression test
Han Wang
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5d88e3d
feat: default eligible dpa1(attn_layer=0) to carry-all graph forward (decision #17)
Han Wang
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912f054
fix: guard descriptor-less atomic models in graph auto-resolve; pt_expt graph mask key; legacy opt-out in Option-B test
Han Wang
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291c4b0
fix: gate carry-all default-flip to pt_expt only; dpmodel/jax keep dense default
Han Wang
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18e26c5
feat(dpmodel): shape-static from_dense_quartet + static n_total -> dense call jit/export-traceable (decision #16)
Han Wang
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b59f5dd
refactor(dpmodel): explicit if/else for graph-vs-dense routing in DescrptDPA1.call
Han Wang
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663cca6
fix(dpmodel): address OutisLi #5581 review (spec refs, jax int-sum, Array typing)
Han Wang
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37f9d4a
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
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c2e0d96
test(pt_expt): parametrize periodic/do_av in test_dpa1_graph_lower (drop for-loops + subTest)
Han Wang
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c9c8c21
refactor(dpmodel): explicit if/else for compact vs shape-static in from_dense_quartet
Han Wang
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f7e84fc
refactor(dpmodel): extract DescrptDPA1.call into thin dispatcher + _call_graph_adapter/_call_dense
Han Wang
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5a487c7
feat: general output transform for the graph path (support all fitting keys, not just energy)
Han Wang
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7cfb2a8
fix: address CodeRabbit review on #5583 (charge_spin/virtual-atom fallthrough, env protection parity, ASE/from_ijs device)
Han Wang
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58ef3fb
fix(dpmodel): graph dense-bridge uses neighbor's actual extended type
Han Wang
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99c707a

Commits on Jun 26, 2026

fix(tests): correct invalid permuted mapping; revert graph nei_type to ghost-free
Han Wang
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53ec9a0
refactor(dpmodel): extract _finalize_atomic_ret from forward_common_atomic
Han Wang
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48fe4b1
feat(dpmodel): add DPAtomicModel.forward_atomic_graph
Han Wang
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d136eea
feat(dpmodel): add BaseAtomicModel.forward_common_atomic_graph
Han Wang
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10af472
refactor(dpmodel): call_lower_graph reuses forward_common_atomic_graph
Han Wang
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e182ed9
refactor(pt_expt): forward_common_lower_graph reuses forward_common_atomic_graph; drop _graph_descriptor_fitting
Han Wang
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f597547
test(dpmodel): feature-flag graph-vs-dense parity matrix + protection + exclude fallback
Han Wang
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15fa245
test(dpmodel): guard protection env-mat test against vacuous pass
Han Wang
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52997c1
test(dpmodel): graph applies out-stat (out-bias) identically to dense
Han Wang
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5b0ec90
fix: gate model-level pair_exclude_types out of the graph path + tests
Han Wang
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2c82daf
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
e04bdc2
docs(dpmodel): align graph atomic-wrapper docstrings with NumPy style
Han Wang
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051f66b
feat(dpmodel): frame_id_from_n_node node->frame map for flat-N graph path
Han Wang
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8d3a882
refactor(dpmodel): call_graph returns flat (N,...) node axis
Han Wang
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deb524a
feat(dpmodel): GeneralFitting.call_graph graph-native (flat-N) fitting forward
Han Wang
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117cfe5
refactor(dpmodel): forward_atomic_graph uses fitting.call_graph on the flat (N,) axis
Han Wang
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5076c3a
refactor(dpmodel): forward_common_atomic_graph + _finalize_atomic_ret go flat-N (ragged-native)
Han Wang
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613756f
refactor(dpmodel): flat-N graph output transform (segment_sum over frame_id); reshape only at I/O boundary
Han Wang
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1103264
refactor(pt_expt): flat-N graph output transform + lower; reshape only at I/O boundary
Han Wang
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1a91746
fix(dpmodel,pt_expt): graph I/O unravel skips _redu keys (nloc==1 N==nf ambiguity)
Han Wang
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71fcb41
test(dpmodel): ragged-native gate + rectangular free-view equivalence
Han Wang
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1320ca1
feat(dpmodel): graph-native pair-exclude edge mask; graph supports pair_exclude_types (drop dense fallback)
Han Wang
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32a9d4c
style(dpmodel): hoist dataclasses import to module top (Task 9 review)
Han Wang
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3d3d65c
style(dpmodel): drop blank line after forward_common_atomic_graph docstring (D202)
Han Wang
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22ba509
fix(dpmodel): _finalize_atomic_ret zero-atom reshape (explicit trailing product, not -1)
Han Wang
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c247a74
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
e8e9885

Commits on Jun 27, 2026

test+refactor(dpmodel): fparam-through-graph test; stronger pair-exclude non-vacuity; unify polar eye tiling
Han Wang
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fd9c158
refactor(dpmodel): rename DescrptBlockSeAtten._call_graph -> call_graph (align with .call) [review #5]
Han Wang
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a95e397
refactor(dpmodel,pt_expt): graph output transform takes NeighborGraph; move dpmodel transform to edge_transform_output.py [review #8,#10]
Han Wang
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ff70bac
refactor(dpmodel): symmetric public graph lower (casting + model wrapper + alias) [review #6,#7,#9]
Han Wang
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be0fc97
fix(pt_expt): dpa1 varying-natoms compile test compares dense-vs-dense
Han Wang
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6987b50
docs(dpmodel,pt_expt): conform graph-lower docstrings to NumPy convention
Han Wang
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8d21609

Commits on Jun 28, 2026

fix(dpmodel,pt_expt): address iProzd review on #5583
Han Wang
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5271edb
test(dpmodel,pt_expt): pin dpa1 graph lower invariance to charge_spin
Han Wang
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83583a3
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed
52e6c8b
test(pt_expt): drop unused N in test_dpa1_graph_lower (CodeQL)
Han Wang
committed
3789dbd