refactor: pair exclude_types as canonical NeighborGraph transform; dpa1 graph path supports exclude_types (decision #18)#5733

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iProzd merged 66 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-graph-pair-exclude

Jul 12, 2026

Commits on Jul 6, 2026

feat(dpmodel): canonical apply_pair_exclusion graph transform (decision #18)
Han Wang
committed
fix(dpmodel): raise NotImplementedError in apply_pair_exclusion(compact=True) when angle fields are present
Han Wang
committed
refactor(dpmodel): atomic-model pair exclusion via apply_pair_exclusion
Han Wang
committed
feat(dpmodel): dpa1 graph path supports exclude_types via apply_pair_exclusion; drop eligibility gate
Han Wang
committed
test(dpmodel/dpa1): parametrize exclude_types graph parity over attn_layer and type_one_side
Han Wang
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docs: remove stale exclude_types graph-ineligibility claims
Han Wang
committed
feat(neighbor_graph): dispatcher-level pair_excl post-process (task 3b)
Han Wang
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test(pt_expt): pair_exclude_types graph-vs-legacy parity + vacuity check
Han Wang
committed
docs: add notes on nv_graph_builder pair_excl oracle gap
Han Wang
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test(pt_expt): graph-route exclude_types coverage (parity + make_fx)
Han Wang
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test(pt_expt): descriptor-level exclude_types export + graph-vs-legacy parity
Han Wang
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fix: add reduced-virial parity assertion in descriptor exclude_types test
Han Wang
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fix(neighbor_graph): use logical_and+bool cast in apply_pair_exclusion for array_api_strict compat
Han Wang
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feat(dpmodel): apply_pair_exclusion_nlist helper + pair_excl on build_neighbor_list/strategies (A4)
Han Wang
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fix(dpmodel): guard edges+pair_excl, fix base docstring (A4 review)
Han Wang
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feat(pt_expt): serialize pair_exclude_types into .pt2 metadata + C++ cross-refs
Han Wang
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feat(api_cc): C++ pair-exclusion twins at the pt_expt ingestion seam
Han Wang
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test(api_cc): gtest + gen script for C++ pair-exclusion seam (dpa1)
Han Wang
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docs: exclude_types is graph-native; fix stale comments in _call_dense and forward_common_atomic_graph
Han Wang
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fix(spin): force legacy dense routing in SpinModel.call_common
Han Wang
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fix(spin): explicit graph-lower opt-out on backbone descriptor
Han Wang
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[pre-commit.ci] auto fixes from pre-commit.com hooks

pre-commit-ci[bot]
authored and
Han Wang
committed
fix(docs+review): numpydoc See Also->Notes for C++ cross-refs; address CodeQL/CodeRabbit
Han Wang
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feat(dpmodel): compact-mode apply_pair_exclusion supports angle fields
Han Wang
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refactor(graph): apply model-level pair_exclude at graph BUILD, not in the atomic model
Han Wang
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fix(dpmodel): fail fast on inconsistent angle fields in compact apply_pair_exclusion
Han Wang
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fix(pt_expt): DeepEval graph pair_excl uses a numpy-backed mask (device-safe)
Han Wang
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DEBUG: instrument applyPairExclusion (REVERT)
Han Wang
committed
[pre-commit.ci] auto fixes from pre-commit.com hooks

pre-commit-ci[bot]
authored and
Han Wang
committed
Revert "DEBUG: instrument applyPairExclusion (REVERT)"
Han Wang
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refactor(dense): apply model-level pair_exclude at nlist BUILD, completing A4
Han Wang
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refactor(jax2tf): reuse dpmodel apply_pair_exclusion_nlist via ndtensorflow
Han Wang
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fix(tf2): apply model-level pair_exclude at nlist BUILD; align io test
Han Wang
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style: isort import order in test_dp_atomic_model (reapply dropped pre-commit.ci autofix)
Han Wang
committed
[pre-commit.ci] auto fixes from pre-commit.com hooks

pre-commit-ci[bot]
authored and
Han Wang
committed
fix(jax2tf,tf2): guard model.atomic_model when threading pair_excl
Han Wang
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docs(se-atten): exclude_types no longer disqualifies from the graph path
Han Wang
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fix(stat): model-level pair_exclude enters input stat at nlist BUILD (Piece A)
Han Wang
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feat(stat): compute dpa1 input stat env matrix via NeighborGraph (Piece B)
Han Wang
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refactor(neighbor_graph): extract graph_from_dense_quartet helper (DRY)
Han Wang
committed
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot]
committed

Commits on Jul 8, 2026

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Commits on Jul 10, 2026

Commits on Jul 11, 2026