perf(pt2): optimize .pt2 C++ inference path#5407

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wanghan-iapcm wants to merge 45 commits intodeepmodeling:masterfrom

wanghan-iapcm:perf-pt-expt-pt2-cpp

Commits on Apr 15, 2026

feat(pt_expt): multi-task training support
Han Wang
committed

Commits on Apr 16, 2026

fix(dpmodel): wrap fparam/aparam reshape with descriptive ValueError
Han Wang
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fix: address CodeQL findings in PR #5397
Han Wang
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fix(pt_expt): access unwrapped module in _compile_model for DDP compat
Han Wang
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test(pt_expt): add DDP + torch.compile training tests
Han Wang
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feat(pt_expt): use inductor+dynamic for training compile
Han Wang
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test(pt_expt): port silut activation + repformers accessors from #5393
Han Wang
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test(pt_expt): assert virial in compile correctness tests
Han Wang
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test(pt_expt): port silu compile and varying-natoms tests from #5393
Han Wang
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test(pt_expt): compare compiled vs uncompiled with varying natoms
Han Wang
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test(pt_expt): cover DPA2/DPA3 in varying-natoms compile correctness
Han Wang
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test(pt_expt): exercise DPA2 three-body branch in compile correctness
Han Wang
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Commits on Apr 17, 2026

fix(dpmodel): restore nf in reshapes to fix zero-atom and add silu_backward decomp
Han Wang
committed
fix: address CodeQL findings in PR #5397
Han Wang
committed
fix(pt): wrap fparam/aparam reshape with descriptive ValueError
Han Wang
committed

Commits on Apr 18, 2026

feat(pt_expt): reject DPA1/se_atten_v2 with attention at compile time
Han Wang
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fix(pt_expt): remove false DPA1 attention compile guard
Han Wang
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refactor(dpmodel): remove unused get_numb_attn_layer API
Han Wang
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fix(test): use real path for PT water data, remove unused API
Han Wang
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fix(pt_expt): rebuild FX graph after detach node removal to avoid segfaults
Han Wang
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fix(pt_expt): tune inductor options for compile training
Han Wang
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fix(pt_expt): disable DDPOptimizer to prevent compiled graph splitting
Han Wang
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fix(test): add .cpu() before .numpy() for GPU-compatible activation tests
Han Wang
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fix(pt_expt): revert inductor options that cause numerical divergence
Han Wang
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fix(test): make DDP tests device-adaptive instead of hardcoding CPU
Han Wang
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fix(test): correct freeze test docstrings to match dpa3 guard
Han Wang
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fix(pt_expt): move optimize_ddp into _compile_model, resolve test symlinks
Han Wang
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fix(test): backup/restore fparam.npy in TestFparam instead of deleting
Han Wang
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fix(test): skip DDP tests when NCCL is selected with fewer than 2 GPUs
Han Wang
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Commits on Apr 20, 2026

perf(pt2): optimize .pt2 C++ inference path
Han Wang
committed
Merge upstream/master into perf-pt-expt-pt2-cpp
Han Wang
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feat(pt2): make nlist nnei dimension dynamic in .pt2 export
Han Wang
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fix(pt2): pad nlist in Python eval path for dynamic nnei
Han Wang
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fix(pt2): move atomic virial check before run_model and reject unsupported --atomic-virial
Han Wang
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fix(pt2): move nlist padding inside traced fn and strip shape assertions
Han Wang
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Commits on Apr 21, 2026

fix(test): export test models with atomic_virial=True for .pte/.pt2
Han Wang
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perf(pt2): cache firstneigh_tensor across timesteps
Han Wang
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test(pt2): add regression test for oversized nlist with distance sorting
Han Wang
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test(pt2): add regression test for oversized nlist with distance sorting
Han Wang
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refactor(pt2): remove need_sorted_nlist_for_lower monkey-patch
Han Wang
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refactor(pt2): remove redundant C++ nnei+1 nlist padding
Han Wang
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fix(test): link torch in C++ test binary, fix spin PtExpt guards
Han Wang
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Commits on Apr 22, 2026

refactor(cc): unify createNlistTensor and fix oversized nlist handling
Han Wang
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fix(test): remove unused _DESCRIPTOR_DPA1_WITH_ATTN config
Han Wang
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fix(pt2): relax nnei dynamic shape lower bound from 2 to 1
Han Wang
committed