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feat: atom_ener in energy fitting #3370

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merged 3 commits into from Mar 1, 2024

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@njzjz njzjz commented Mar 1, 2024

Also, fix the TF serialization issue (it tried to store a tensor instead of a NumPy array).

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@@ -79,6 +83,7 @@
precision,
mixed_types,
numb_fparam,
atom_ener,

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Code scanning / CodeQL

Unused local variable Note

Variable atom_ener is not used.
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codecov bot commented Mar 1, 2024

Codecov Report

Attention: Patch coverage is 96.42857% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 76.08%. Comparing base (54efc03) to head (2d501d9).

Files Patch % Lines
deepmd/dpmodel/fitting/general_fitting.py 92.30% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            devel    #3370      +/-   ##
==========================================
+ Coverage   76.06%   76.08%   +0.02%     
==========================================
  Files         421      421              
  Lines       35514    35540      +26     
  Branches     1618     1618              
==========================================
+ Hits        27013    27040      +27     
+ Misses       7633     7632       -1     
  Partials      868      868              

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@njzjz njzjz mentioned this pull request Mar 1, 2024
@njzjz njzjz marked this pull request as draft March 1, 2024 02:36
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz marked this pull request as ready for review March 1, 2024 02:41
deepmd/pt/model/task/fitting.py Outdated Show resolved Hide resolved
Co-authored-by: Han Wang <92130845+wanghan-iapcm@users.noreply.github.com>
Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@wanghan-iapcm wanghan-iapcm added this pull request to the merge queue Mar 1, 2024
Merged via the queue into deepmodeling:devel with commit f684be8 Mar 1, 2024
48 checks passed
github-merge-queue bot pushed a commit that referenced this pull request Mar 1, 2024
It should be merged after #3370.

Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
@njzjz njzjz mentioned this pull request Apr 2, 2024
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2 participants