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Add position restraints for Site #770

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merged 18 commits into from
Nov 28, 2023

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daico007
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@daico007 daico007 commented Oct 7, 2023

Add position_restraints for site and write it out in GROMACS top writer. Pending unit test.

gmso/formats/top.py Fixed Show fixed Hide fixed
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codecov bot commented Oct 8, 2023

Codecov Report

Attention: 1 lines in your changes are missing coverage. Please review.

Comparison is base (b728c99) 92.82% compared to head (93d501d) 92.79%.

Files Patch % Lines
gmso/formats/top.py 90.90% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #770      +/-   ##
==========================================
- Coverage   92.82%   92.79%   -0.03%     
==========================================
  Files          66       66              
  Lines        6845     6859      +14     
==========================================
+ Hits         6354     6365      +11     
- Misses        491      494       +3     

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@CalCraven
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I think the tests should go in test_atom.py and test_top.py. One that you can add a restraint to a site and parse it, and one that a topology with restraints will properly be id'd in gromacs. I think the best way to do that would be to make a restrained_water_topology in base_test.py for other engines to use, and then call that.

gmso/formats/gro.py Fixed Show fixed Hide fixed
@daico007
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This PR includes the fix for the current failing CI tests.

@daico007
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All unit tests has been added.

@daico007 daico007 requested a review from CalCraven November 14, 2023 02:04
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Just remove the duplicate files and it should be good to go!

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Once tests pass, lets merge it.

@daico007 daico007 merged commit b20472c into mosdef-hub:main Nov 28, 2023
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2 participants