Remove rigid body data structure from Compound
#1203
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CalCraven
approved these changes
Oct 28, 2024
|
@Zeerakkhan47 I know we discussed having you attempt to make this PR on the last dev meeting, but we felt it was important to get this one done before the 1.0 release, so I wanted to get it done ASAP. Please feel free to review the changes and raise any issues or questions! |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #1203 +/- ##
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- Coverage 87.35% 85.73% -1.63%
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Files 62 53 -9
Lines 6588 4802 -1786
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- Hits 5755 4117 -1638
+ Misses 833 685 -148 ☔ View full report in Codecov by Sentry. |
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PR Summary:
@CalCraven and I have recently been removing the writers from mBuild now that most of them are in GMSO, and during that time some discussion came up about how to handle rigid bodies. Should we keep them in mBuild then read them into GMSO when converting from a compound to a topology, or should all rigid body assignment and handling only be done in GMSO? The only use case for rigid bodies in mBuild were in the HOOMD related writers, and now that they live exclusively in GMSO, we felt it was best to handle rigid body assignment purely in GMSO (See PR #850)
This PR completely removes the rigid body data structure and related methods from
compound.pyand any rigid body assignment done inconversion.pyPR Checklist