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merge compute_output_stat #3310

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merged 12 commits into from Feb 28, 2024
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njzjz
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@njzjz njzjz commented Feb 20, 2024

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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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codecov bot commented Feb 20, 2024

Codecov Report

Attention: Patch coverage is 96.49123% with 2 lines in your changes are missing coverage. Please review.

Project coverage is 75.77%. Comparing base (897fcc5) to head (b7dbc8a).

Files Patch % Lines
deepmd/pt/model/task/ener.py 88.88% 1 Missing ⚠️
deepmd/tf/fit/dos.py 50.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3310      +/-   ##
==========================================
- Coverage   75.83%   75.77%   -0.06%     
==========================================
  Files         415      382      -33     
  Lines       34862    30121    -4741     
  Branches     1614      909     -705     
==========================================
- Hits        26437    22824    -3613     
+ Misses       7557     6769     -788     
+ Partials      868      528     -340     

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@wanghan-iapcm
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I don't know how to compute for dipole and polar - TF has no such method.

I would propose compute the avg (like the atom_bias_e) and std of label. By far we remove the avg, it is also possible to scale the output of the fitting net by the std.

The polar of the TF uses the statistics of the diagonal of the avg.

@wanghan-iapcm
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I realize that the std for each type is not available. We may need to uniformly scale the atomic output based on statistics.

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please check my comments on deepmd/utils/out_stat.py

deepmd/utils/data_system.py Outdated Show resolved Hide resolved
deepmd/utils/out_stat.py Outdated Show resolved Hide resolved
deepmd/pt/model/task/ener.py Outdated Show resolved Hide resolved
deepmd/utils/out_stat.py Show resolved Hide resolved
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue Feb 28, 2024
Merged via the queue into deepmodeling:devel with commit 3ad57da Feb 28, 2024
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@njzjz njzjz mentioned this pull request Apr 2, 2024
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3 participants