mosdef-hub / mbuild

A hierarchical, component based molecule builder
https://mbuild.mosdef.org
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Trim coordinate_transform.py, new features for spin method #1054

Closed daico007 closed 2 years ago

daico007 commented 2 years ago

PR Summary:

Remove the removed methods from coordinate_transform.py. Add anchor option for Compound.spin(), so now the compound can choose an anchor to be any of its successors instead of just its center.

Pending unit tests.

PR Checklist


codecov[bot] commented 2 years ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 90.56%. Comparing base (ba6fead) to head (9bf4c3b). Report is 145 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #1054 +/- ## ========================================== + Coverage 90.53% 90.56% +0.02% ========================================== Files 60 60 Lines 8423 8406 -17 ========================================== - Hits 7626 7613 -13 + Misses 797 793 -4 ```

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