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Review all kwargs and consistency in top-level function calls #263

Merged
merged 1 commit into from
Jul 4, 2023
Merged

Review all kwargs and consistency in top-level function calls #263

merged 1 commit into from
Jul 4, 2023

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cadeduckworth
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  • add solvents kwarg to build_universe under top-level function

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codecov bot commented Jul 4, 2023 •
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Codecov Report

Merging #263 (4dfec87) into develop (76b96d4) will not change coverage.
The diff coverage is 100.00%.

@@           Coverage Diff            @@
##           develop     #263   +/-   ##
========================================
  Coverage    81.12%   81.12%           
========================================
  Files           15       15           
  Lines         1960     1960           
  Branches       296      296           
========================================
  Hits          1590     1590           
  Misses         278      278           
  Partials        92       92
Impacted Files Coverage Δ
mdpow/workflows/dihedrals.py 95.93% <100.00%> (ø)

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@cadeduckworth
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@orbeckst
This will not impact SAMPL9 analysis I am working on right now since water is the first solvent in the default specified at the function-level for build_universe and that exists for all of the forcefields, but this needs to be reviewed and merged ASAP. I apologize for my error.

orbeckst
orbeckst approved these changes Jul 4, 2023
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sure

@orbeckst orbeckst merged commit 10922e8 into develop Jul 4, 2023
@orbeckst orbeckst deleted the build_universe-solvents-kwarg branch July 4, 2023 08:47
@orbeckst orbeckst linked an issue Jul 4, 2023 that may be closed by this pull request
add solvents kwarg to build_universe in mdpow.workflows.dihedrals #262
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@orbeckst orbeckst mentioned this pull request Jul 4, 2023
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add solvents kwarg to build_universe in mdpow.workflows.dihedrals
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@cadeduckworth @orbeckst