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feat: add NumPy DeepPot #3332

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merged 1 commit into from
Feb 24, 2024
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@njzjz njzjz commented Feb 24, 2024

While a DPModel cannot be directly trained, it can be converted from another model:

dp convert-backend frozen_model.pth frozen_model.dp
dp test -m frozen_model.dp -s ../data/

The energy result is consistent with TF and PT. Force and virial are NaN, as expected.

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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codecov bot commented Feb 24, 2024

Codecov Report

Attention: Patch coverage is 69.01408% with 44 lines in your changes are missing coverage. Please review.

Project coverage is 75.39%. Comparing base (649fdca) to head (29737bc).

Files Patch % Lines
deepmd/dpmodel/infer/deep_eval.py 67.91% 43 Missing ⚠️
deepmd/dpmodel/utils/batch_size.py 83.33% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3332      +/-   ##
==========================================
- Coverage   75.41%   75.39%   -0.03%     
==========================================
  Files         406      408       +2     
  Lines       34106    34247     +141     
  Branches     1604     1604              
==========================================
+ Hits        25720    25819      +99     
- Misses       7525     7567      +42     
  Partials      861      861              

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@njzjz njzjz requested a review from wanghan-iapcm February 24, 2024 06:23
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue Feb 24, 2024
Merged via the queue into deepmodeling:devel with commit 15df69b Feb 24, 2024
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@njzjz njzjz mentioned this pull request Apr 2, 2024
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