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Refactor apply_forcefield #61

Merged
merged 10 commits into from
Sep 25, 2023
Merged

Refactor apply_forcefield #61

merged 10 commits into from
Sep 25, 2023

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chrisjonesBSU
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This PR is related to #55 and a comment in there. This opens up the _apply_forcefield and rather than it being called automatically inside of System.__init__ is has to be called manually. The forcefield related parameters are moved out of System.__init__ and into apply_forcefield and the PPPM arguments are added.

@marjanAlbouye and I have gone back and forth between thinking about how the appy_forcefield method should be handled, so let me know what you think and if you recognize any issues that might pop up from these changes.

@chrisjonesBSU chrisjonesBSU linked an issue Sep 25, 2023 that may be closed by this pull request
@chrisjonesBSU chrisjonesBSU added the WIP Work in progress label Sep 25, 2023
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codecov bot commented Sep 25, 2023

Codecov Report

Merging #61 (637efa1) into main (ff3198e) will decrease coverage by 0.06%.
The diff coverage is 95.45%.

Additional details and impacted files

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #61      +/-   ##
==========================================
- Coverage   93.69%   93.63%   -0.06%     
==========================================
  Files          18       18              
  Lines        1379     1382       +3     
==========================================
+ Hits         1292     1294       +2     
- Misses         87       88       +1     
Files Coverage Δ
hoomd_organics/base/system.py 89.49% <95.45%> (-0.27%) ⬇️

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LGTM! Thank you

@chrisjonesBSU chrisjonesBSU removed the WIP Work in progress label Sep 25, 2023
@chrisjonesBSU chrisjonesBSU merged commit 5c47cc4 into cmelab:main Sep 25, 2023
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@chrisjonesBSU chrisjonesBSU deleted the refactor-apply branch September 25, 2023 19:09
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Have a way to set the pppm kwargs
2 participants