feat(pt_expt): add fitting for energy - #5218

Merged

wanghan-iapcm merged 44 commits into

deepmodeling:masterfrom

wanghan-iapcm:feat-fitting

Feb 12, 2026

Commits on Feb 5, 2026

implement pytorch-exportable for se_e2_a descriptor
Han Wang
committed
ec2e031
better type for xp.zeros
Han Wang
committed
b8a48ff

Commits on Feb 6, 2026

implement env, base_descriptor and exclude_mask, remove the dependency on pt backend.
Han Wang
committed
1cc001f
mv to_torch_tensor to common
Han Wang
committed
f2fbe88
simplify __init__ of the NaiveLayer
Han Wang
committed
e2afbe9
fix bug
Han Wang
committed
4ba511a
fix bug
Han Wang
committed
fb9598a
simplify init method of se_e2_a descriptor. fig bug in consistent UT
Han Wang
committed
fa03351
restructure the test folders. add test_common.
Han Wang
committed
09b33f1
add test_exclusion_mask.py
Han Wang
committed
67f2e54
fix poitential import issue in test.
Han Wang
committed
f7d83dd
correct __call__(). fix bug
Han Wang
committed
0c96bb6
fix registration issue
Han Wang
committed
9dca912
fix pt-expt file extension
Han Wang
committed
17f0a5d
fix(pt): expansion of get_default_nthreads()
Han Wang
committed
8ce93ba
fix bug of intra-inter
Han Wang
committed
3091988
fix bug of default dp inter value
Han Wang
committed
85f0583
fix cicd
Han Wang
committed
d33324d
feat: add support for se_r
Han Wang
committed
4de9a56
fix device of xp array
Han Wang
committed
f4dc0af
fix device of xp array
Han Wang
committed
2384835
revert extend_coord_with_ghosts
Han Wang
committed
9646d71
raise error for non-implemented methods
Han Wang
committed
f270069
restore import torch
Han Wang
committed
57433d3
fix(pt,pt-expt): guard thread setters
Han Wang
committed
eedcbaf
make exclusion mask modules
Han Wang
committed
d8b2cf4
fix(pt-expt): clear params on None
Han Wang
committed
aeef15a

Commits on Feb 7, 2026

fix bug
Han Wang
committed
8bdb1f8

Commits on Feb 8, 2026

utility to handel dpmodel -> pt_expt conversion
Han Wang
committed
d3b01da
fix to_numpy_array device
Han Wang
committed
3452a2a
chore(dpmodel,pt_expt): refactorize the implementation of embedding net
Han Wang
committed
ba8e7ab
feat: se_t and se_t_tebd descriptors for the pytroch exportable backend.
Han Wang
committed
621c7cc
fix bug
Han Wang
committed
faa4026
refact: fitting net
Han Wang
committed
e263270
fix bug
Han Wang
committed
ea61141
merge master
Han Wang
committed
de8f156
Merge branch 'refact-auto-setattr' into refact-fitting-net
Han Wang
committed
ad83d98

Commits on Feb 9, 2026

feat(pt_expt): add fitting
Han Wang
committed
9311ed5

Commits on Feb 10, 2026

merge master
Han Wang
committed
9472af7

Commits on Feb 11, 2026

merge with master
Han Wang
committed
6ef9cd8
fix the API consistency issue in descriptors
Han Wang
committed
165d1df

Commits on Feb 12, 2026

merge master
Han Wang
committed
03974dd
merge master
Han Wang
committed
f5171f2
fix test
Han Wang
committed
d057ca1