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fix sqm/out forces#267

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wanghan-iapcm merged 2 commits into
deepmodeling:develfrom
njzjz:sqm/out
Apr 10, 2022
Merged

fix sqm/out forces#267
wanghan-iapcm merged 2 commits into
deepmodeling:develfrom
njzjz:sqm/out

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@njzjz

@njzjz njzjz commented Apr 9, 2022

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the output forces are actually gradients

the output forces are actually gradients
@njzjz njzjz requested a review from Ericwang6 April 9, 2022 22:58
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codecov-commenter commented Apr 9, 2022

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Codecov Report

Merging #267 (7522770) into devel (3821c90) will decrease coverage by 0.43%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##            devel     #267      +/-   ##
==========================================
- Coverage   82.09%   81.65%   -0.44%     
==========================================
  Files          60       61       +1     
  Lines        5150     5185      +35     
==========================================
+ Hits         4228     4234       +6     
- Misses        922      951      +29     
Impacted Files Coverage Δ
dpdata/amber/sqm.py 98.82% <100.00%> (ø)
dpdata/deepmd/hdf5.py 80.76% <0.00%> (-1.90%) ⬇️
dpdata/cli.py 0.00% <0.00%> (ø)
dpdata/system.py 80.09% <0.00%> (+0.02%) ⬆️

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@wanghan-iapcm wanghan-iapcm merged commit 5c52fac into deepmodeling:devel Apr 10, 2022
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3 participants