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Fix for Lattice box and Tensile simulation. Add more unit tests #29

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merged 6 commits into from
Aug 25, 2023
Merged

Fix for Lattice box and Tensile simulation. Add more unit tests #29

merged 6 commits into from
Aug 25, 2023

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chrisjonesBSU
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@chrisjonesBSU chrisjonesBSU commented Aug 25, 2023

While adding unit tests for the welding and tensile simulations I ran into a couple issues.

  1. The box wasn't being set in a way that avoids overlapping particles along the boundaries. Now, the box lengths are longer in each direction by one lattice constant, and by a small amount (3 angstrom) in the z direction.

  2. I fixed a couple issues with the tensile simulation class.

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@marjanalbooyeh marjanalbooyeh left a comment

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LGTM. Thank you!

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codecov bot commented Aug 25, 2023

Codecov Report

Merging #29 (9957b9b) into main (c5dd6e7) will increase coverage by 4.52%.
The diff coverage is 100.00%.

Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #29      +/-   ##
==========================================
+ Coverage   84.65%   89.17%   +4.52%     
==========================================
  Files          18       18              
  Lines        1303     1303              
==========================================
+ Hits         1103     1162      +59     
+ Misses        200      141      -59     
Files Changed Coverage Δ
hoomd_organics/base/system.py 81.92% <100.00%> (+0.22%) ⬆️
hoomd_organics/library/simulations/tensile.py 100.00% <100.00%> (+80.00%) ⬆️

... and 2 files with indirect coverage changes

@chrisjonesBSU chrisjonesBSU merged commit ca8ac13 into cmelab:main Aug 25, 2023
@chrisjonesBSU chrisjonesBSU mentioned this pull request Aug 25, 2023
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2 participants