feat(pt_expt): multi-rank LAMMPS support for GNN models (DPA3 / DPA2 / spin)#5430

Merged

wanghan-iapcm merged 37 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-pt-expt-gnn-mpi

May 13, 2026

Commits on Apr 25, 2026

refactor(dpmodel): plumb comm_dict and extract _exchange_ghosts hook
Han Wang
committed
feat(op): expose deepmd::border_op_backward as a standalone op
Han Wang
committed
feat(pt_expt): add deepmd_export::border_op opaque wrapper + block overrides
Han Wang
committed
fix(pt_expt): plumb comm_dict through SpinModel + guards
Han Wang
committed
feat(pt_expt): two-mode AOTInductor export with comm_dict
Han Wang
committed

Commits on Apr 26, 2026

test(pt_expt): add comm_dict eager parity + export round-trip suite
Han Wang
committed
fix(cc): link TORCH_LIBRARIES in api_cc tests so pt_expt tests run
Han Wang
committed
feat(cc): wire DeepPotPTExpt and DeepSpinPTExpt for multi-rank GNN
Han Wang
committed
feat(gnn-mpi): wire up multi-rank LAMMPS path end-to-end
Han Wang
committed
test(gnn-mpi): expand multi-rank coverage; address Phase 5 follow-up gaps
Han Wang
committed
test(gnn-mpi): tighten multi-rank LAMMPS test assertions
Han Wang
committed
fix(cc): handle empty subdomain in copy_from_nlist; expand MPI tests with virial
Han Wang
committed
Merge branch 'master' from upstream into feat-pt-expt-gnn-mpi
Han Wang
committed

Commits on Apr 27, 2026

test: cover DPA2 multi-rank dispatch + fix opaque-op import order
Han Wang
committed

Commits on Apr 30, 2026

test: extend MPI coverage with N>2 decompositions and schema-drift unit test
Han Wang
committed
test: cover NULL-type atoms (atype<0) under mpirun
Han Wang
committed
test: cover three NULL-type edge cases (isolated / all-null-rank / nlist-rebuild)
Han Wang
committed
test: NULL atoms cross rank boundary; prune redundant decomposition
Han Wang
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test: mixed-direction NULL velocities + real-atom thermal motion
Han Wang
committed
test: empty-subdomain test exercises cached mapping_tensor path
Han Wang
committed
test(spin-mpi): cover spin GNN multi-rank end-to-end
Han Wang
committed

Commits on May 1, 2026

test(spin-mpi): cover empty-subdomain and NULL-type for spin DPA3
Han Wang
committed
test(spin-mpi): drop committed deeppot_dpa3_spin_mpi.yaml
Han Wang
committed
Merge remote-tracking branch 'upstream/master' into feat-pt-expt-gnn-mpi
Han Wang
committed
fix(jax): accept comm_dict kwarg in forward_common_atomic
Han Wang
committed

Commits on May 2, 2026

fix(pt_expt): auto-load underlying ops in comm.py
Han Wang
committed
chore: drop redundant ``import deepmd.pt`` preloads
Han Wang
committed
fix: address coderabbitai review on PR 5430
Han Wang
committed
refactor: replace _has_message_passing hack with descriptor API
Han Wang
committed

Commits on May 3, 2026

Commits on May 4, 2026

Commits on May 9, 2026

Commits on May 13, 2026

chore: silence CodeQL alerts on PR #5430
Han Wang
committed