feat(pt_expt): add fitting for energy#5218

Merged

wanghan-iapcm merged 44 commits intodeepmodeling:masterfrom

wanghan-iapcm:feat-fitting

Feb 12, 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
committed
simplify __init__ of the NaiveLayer
Han Wang
committed
fix bug
Han Wang
committed
fix bug
Han Wang
committed
simplify init method of se_e2_a descriptor. fig bug in consistent UT
Han Wang
committed
restructure the test folders. add test_common.
Han Wang
committed
add test_exclusion_mask.py
Han Wang
committed
fix poitential import issue in test.
Han Wang
committed
correct __call__(). fix bug
Han Wang
committed
fix registration issue
Han Wang
committed
fix pt-expt file extension
Han Wang
committed
fix(pt): expansion of get_default_nthreads()
Han Wang
committed
fix bug of intra-inter
Han Wang
committed
fix bug of default dp inter value
Han Wang
committed
fix cicd
Han Wang
committed
feat: add support for se_r
Han Wang
committed
fix device of xp array
Han Wang
committed
fix device of xp array
Han Wang
committed
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
committed
fix(pt,pt-expt): guard thread setters
Han Wang
committed
make exclusion mask modules
Han Wang
committed
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
committed
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
committed
fix bug
Han Wang
committed
refact: fitting net
Han Wang
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fix bug
Han Wang
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merge master
Han Wang
committed
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
committed
fix the API consistency issue in descriptors
Han Wang
committed

Commits on Feb 12, 2026

merge master
Han Wang
committed
merge master
Han Wang
committed
fix test
Han Wang
committed