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only test/eval fitting properties #1416

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merged 1 commit into from
Jan 14, 2022
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@njzjz njzjz commented Jan 13, 2022

During profiling, I found that the virial will be calculated in the test process even if I don't provide virial data.
This is meaningless and the viral has never been outputted.
This commit removes such behavior.

(cherry picked from commit 9a55069)

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During profiling, I found that the virial will be calculated even if I don't provide virial data.
This is meaningless and the the viral has never been outputted.
This commit removes such behavior.

(cherry picked from commit 9a55069)
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codecov-commenter commented Jan 13, 2022

Codecov Report

Merging #1416 (9bc22dc) into devel (0d30288) will increase coverage by 1.30%.
The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##            devel    #1416      +/-   ##
==========================================
+ Coverage   74.42%   75.72%   +1.30%     
==========================================
  Files          92       92              
  Lines        7507     7650     +143     
==========================================
+ Hits         5587     5793     +206     
+ Misses       1920     1857      -63     
Impacted Files Coverage Δ
deepmd/loss/ener.py 47.80% <100.00%> (+0.46%) ⬆️
deepmd/utils/tabulate.py 80.00% <0.00%> (-4.35%) ⬇️
source/op/_gelu.py 69.23% <0.00%> (-2.20%) ⬇️
deepmd/descriptor/se_a.py 94.15% <0.00%> (ø)
source/op/_tabulate_grad.py 100.00% <0.00%> (ø)
source/op/_prod_force_grad.py 100.00% <0.00%> (ø)
source/op/_prod_virial_grad.py 100.00% <0.00%> (ø)
source/op/_soft_min_force_grad.py 100.00% <0.00%> (ø)
source/op/_prod_force_se_a_grad.py 100.00% <0.00%> (ø)
source/op/_prod_force_se_r_grad.py 100.00% <0.00%> (ø)
... and 13 more

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@njzjz njzjz requested a review from ZiyaoLi January 13, 2022 07:04
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looks fine to me.

@wanghan-iapcm wanghan-iapcm merged commit e80e222 into deepmodeling:devel Jan 14, 2022
@njzjz njzjz deleted the loss branch January 14, 2022 06:45
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4 participants