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pt: Add support for dipole and polar training #3380

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merged 11 commits into from
Mar 3, 2024

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@iProzd iProzd commented Mar 1, 2024

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codecov bot commented Mar 1, 2024

Codecov Report

Attention: Patch coverage is 91.20000% with 11 lines in your changes are missing coverage. Please review.

Project coverage is 76.66%. Comparing base (59d3b12) to head (7c1c978).

Files Patch % Lines
deepmd/pt/infer/deep_eval.py 28.57% 5 Missing ⚠️
deepmd/dpmodel/infer/deep_eval.py 33.33% 4 Missing ⚠️
deepmd/pt/loss/tensor.py 96.55% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3380      +/-   ##
==========================================
+ Coverage   76.59%   76.66%   +0.06%     
==========================================
  Files         420      421       +1     
  Lines       35754    35838      +84     
  Branches     1620     1620              
==========================================
+ Hits        27387    27476      +89     
+ Misses       7499     7494       -5     
  Partials      868      868              

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@iProzd iProzd requested a review from njzjz March 1, 2024 16:41
deepmd/pt/train/training.py Outdated Show resolved Hide resolved
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I got inf when doing dp test:

/home/jz748/codes/deepmd-kit/deepmd/entrypoints/test.py:996: RuntimeWarning: divide by zero encountered in scalar divide
  rmse_fs = rmse_f / np.sqrt(sel_natoms)
/home/jz748/codes/deepmd-kit/deepmd/entrypoints/test.py:997: RuntimeWarning: divide by zero encountered in scalar divide
  rmse_fa = rmse_f / sel_natoms
DEEPMD INFO    # number of test data : 80
DEEPMD INFO    Dipole  RMSE       : 1.437255e+00
DEEPMD INFO    Dipole  RMSE/sqrtN : inf
DEEPMD INFO    Dipole  RMSE/N     : inf

The number of atoms seems to be based on sel_natoms?

deepmd/dpmodel/model/transform_output.py Outdated Show resolved Hide resolved
deepmd/pt/train/training.py Outdated Show resolved Hide resolved
deepmd/pt/train/training.py Show resolved Hide resolved
@iProzd iProzd requested review from njzjz and wanghan-iapcm March 2, 2024 19:42
@iProzd iProzd added this pull request to the merge queue Mar 3, 2024
Merged via the queue into deepmodeling:devel with commit d4ac864 Mar 3, 2024
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@iProzd iProzd deleted the dipole_polar_train branch March 3, 2024 03:04
@njzjz njzjz mentioned this pull request Apr 2, 2024
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4 participants