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fix reading SQM minimization output#288

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wanghan-iapcm merged 1 commit into
deepmodeling:develfrom
njzjz:fix-sqm-opt
May 23, 2022
Merged

fix reading SQM minimization output#288
wanghan-iapcm merged 1 commit into
deepmodeling:develfrom
njzjz:fix-sqm-opt

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@njzjz

@njzjz njzjz commented May 21, 2022

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Before, only single-point calculation output is supported.

Before, only single-point calculation output is supported.
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codecov-commenter commented May 21, 2022

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Codecov Report

Merging #288 (3946275) into devel (26e4bcc) will increase coverage by 0.02%.
The diff coverage is 100.00%.

@@            Coverage Diff             @@
##            devel     #288      +/-   ##
==========================================
+ Coverage   81.37%   81.39%   +0.02%     
==========================================
  Files          62       62              
  Lines        5203     5209       +6     
==========================================
+ Hits         4234     4240       +6     
  Misses        969      969              
Impacted Files Coverage Δ
dpdata/amber/sqm.py 98.85% <100.00%> (+0.08%) ⬆️

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@wanghan-iapcm wanghan-iapcm merged commit ad73779 into deepmodeling:devel May 23, 2022
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3 participants