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Change the smooth method in se_atten descriptor#2755

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wanghan-iapcm merged 22 commits intodeepmodeling:develfrom
iProzd:devel_0808
Aug 31, 2023
Merged

Change the smooth method in se_atten descriptor#2755
wanghan-iapcm merged 22 commits intodeepmodeling:develfrom
iProzd:devel_0808

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@iProzd iProzd commented Aug 23, 2023

This PR edits the smooth method of se_atten descriptor when using stripped type embedding:

  1. Change the structure in stripped type embedding and compression ops.
  2. Add smooth factor on the network output of type embedding.
  3. Add a new descriptor se_atten_v2 to include these changes while keeping se_atten in old behaviors.

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iProzd commented Aug 23, 2023

The default values of stripped_type_embedding, smooth_type_embdding and set_davg_zero should be discussed.

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codecov bot commented Aug 23, 2023

Codecov Report

Patch coverage: 92.85% and no project coverage change.

Comparison is base (54cb07b) 78.73% compared to head (b31689e) 78.74%.
Report is 10 commits behind head on devel.

Additional details and impacted files
@@           Coverage Diff           @@
##            devel    #2755   +/-   ##
=======================================
  Coverage   78.73%   78.74%           
=======================================
  Files         241      242    +1     
  Lines       25582    25641   +59     
  Branches     1517     1517           
=======================================
+ Hits        20143    20191   +48     
- Misses       5049     5058    +9     
- Partials      390      392    +2     
Files Changed Coverage Δ
deepmd/utils/finetune.py 85.36% <ø> (ø)
source/lib/src/tabulate.cc 62.46% <0.00%> (ø)
deepmd/descriptor/__init__.py 100.00% <100.00%> (ø)
deepmd/descriptor/se_atten.py 93.97% <100.00%> (+0.18%) ⬆️
deepmd/descriptor/se_atten_v2.py 100.00% <100.00%> (ø)
deepmd/entrypoints/train.py 88.00% <100.00%> (ø)
deepmd/utils/argcheck.py 95.95% <100.00%> (+0.06%) ⬆️

... and 5 files with indirect coverage changes

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@github-actions github-actions bot added the Docs label Aug 30, 2023
@wanghan-iapcm wanghan-iapcm merged commit 835d6e5 into deepmodeling:devel Aug 31, 2023
@iProzd iProzd deleted the devel_0808 branch April 24, 2024 09:12
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4 participants