feat(pt_expt): full model #5244

Merged

wanghan-iapcm merged 74 commits intodeepmodeling:masterfrom

wanghan-iapcm:feat-full-model-1

Feb 16, 2026

Commits on Feb 5, 2026

implement pytorch-exportable for se_e2_a descriptor
Han Wang
committed
better type for xp.zeros
Han Wang
committed

Commits on Feb 6, 2026

implement env, base_descriptor and exclude_mask, remove the dependency on pt backend.
Han Wang
committed
mv to_torch_tensor to common
Han Wang
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simplify __init__ of the NaiveLayer
Han Wang
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fix bug
Han Wang
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fix bug
Han Wang
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simplify init method of se_e2_a descriptor. fig bug in consistent UT
Han Wang
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restructure the test folders. add test_common.
Han Wang
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add test_exclusion_mask.py
Han Wang
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fix poitential import issue in test.
Han Wang
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correct __call__(). fix bug
Han Wang
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fix registration issue
Han Wang
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fix pt-expt file extension
Han Wang
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fix(pt): expansion of get_default_nthreads()
Han Wang
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fix bug of intra-inter
Han Wang
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fix bug of default dp inter value
Han Wang
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fix cicd
Han Wang
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feat: add support for se_r
Han Wang
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fix device of xp array
Han Wang
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fix device of xp array
Han Wang
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revert extend_coord_with_ghosts
Han Wang
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raise error for non-implemented methods
Han Wang
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restore import torch
Han Wang
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fix(pt,pt-expt): guard thread setters
Han Wang
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make exclusion mask modules
Han Wang
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fix(pt-expt): clear params on None
Han Wang
committed

Commits on Feb 7, 2026

fix bug
Han Wang
committed

Commits on Feb 8, 2026

utility to handel dpmodel -> pt_expt conversion
Han Wang
committed
fix to_numpy_array device
Han Wang
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chore(dpmodel,pt_expt): refactorize the implementation of embedding net
Han Wang
committed
feat: se_t and se_t_tebd descriptors for the pytroch exportable backend.
Han Wang
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fix bug
Han Wang
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refact: fitting net
Han Wang
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fix bug
Han Wang
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merge master
Han Wang
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Merge branch 'refact-auto-setattr' into refact-fitting-net
Han Wang
committed

Commits on Feb 9, 2026

feat(pt_expt): add fitting
Han Wang
committed

Commits on Feb 10, 2026

merge master
Han Wang
committed

Commits on Feb 11, 2026

merge with master
Han Wang
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fix the API consistency issue in descriptors
Han Wang
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feat: add stat for dpmodel's atomic model. implement atomic model for pt_expt
Han Wang
committed

Commits on Feb 12, 2026

merge master
Han Wang
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feat: full energy model (but not exportable)
Han Wang
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add missing file
Han Wang
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add missing file
Han Wang
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merge master
Han Wang
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fix test
Han Wang
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fix test
Han Wang
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fix test
Han Wang
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Merge branch 'feat-fitting' into feat-atomic-model
Han Wang
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merge with updated feat-atomic-model
Han Wang
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use torch_module to simplify the def of modules.
Han Wang
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simplify three autograd to one by vmap, which was made inpossible by jit
Han Wang
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export forward_lower, but not successful
Han Wang
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Commits on Feb 13, 2026

Commits on Feb 14, 2026

simplify the code
Han Wang
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Merge remote-tracking branch 'origin/feat-atomic-model' into feat-atomic-model
Han Wang
committed
fix bug
Han Wang
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fix issues
Han Wang
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Merge branch 'feat-atomic-model' into feat-full-model
Han Wang
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more careful check on the compute_or_load_stat
Han Wang
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merge master
Han Wang
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Commits on Feb 15, 2026

add guard for eval_descriptor and eval_fitting_last_layer
Han Wang
committed
fix issues
Han Wang
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remove eval_ hooks
Han Wang
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rm eval_return_middle_output
Han Wang
committed

Commits on Feb 16, 2026

change forward_lower to forward_lower_exportable
Han Wang
committed
fix the squeeze issue for atomic virial, pt_expt backend only
Han Wang
committed
fix squeeze bug
Han Wang
committed