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Refactoring and better GPU tests #37

Merged
merged 15 commits into from
Dec 3, 2023
Merged

Refactoring and better GPU tests #37

merged 15 commits into from
Dec 3, 2023

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marvinfriede
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@marvinfriede marvinfriede commented Nov 26, 2023

  • add --cuda flag for running all tests in GPU
  • restructure to be consistent with tad-dftd3
  • parallel tests (also for GitHubActions)

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codecov bot commented Nov 26, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (c896a83) 98.61% compared to head (17634e2) 99.48%.
Report is 1 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #37      +/-   ##
==========================================
+ Coverage   98.61%   99.48%   +0.86%     
==========================================
  Files          18       20       +2     
  Lines         362      391      +29     
  Branches       42       43       +1     
==========================================
+ Hits          357      389      +32     
+ Misses          4        1       -3     
  Partials        1        1              

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tests/test_ncoord/test_general.py Dismissed Show dismissed Hide dismissed
tests/utils.py Fixed Show fixed Hide fixed
@marvinfriede marvinfriede merged commit 3b092cc into main Dec 3, 2023
17 checks passed
@marvinfriede marvinfriede deleted the refactor branch December 3, 2023 21:41
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