Test openmm 8.2 again

[mikemhenry]

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[codecov]

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 91.89%. Comparing base (829ce37) to head (a9f88a8).
Report is 7 commits behind head on main.

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #1144      +/-   ##
==========================================
- Coverage   93.53%   91.89%   -1.64%     
==========================================
  Files         142      142              
  Lines       10635    10635              
==========================================
- Hits         9947     9773     -174     
- Misses        688      862     +174     

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fast-tests	91.89% <ø> (?)
slow-tests	?

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[mikemhenry]

Testing this using the GPU runner but I think the action needs updating

[mikemhenry]

Looks like we are seeing the same error:

cls = <class 'mdtraj.core.topology.Bond'>, atom1 = ACE0-C, atom2 = ACE0-CH3
type = None, order = Single

    def __new__(cls, atom1, atom2, type=None, order=None):
        """Construct a new Bond.  You should call add_bond()
        on the Topology instead of calling this directly.
    
        Must use __new__ constructor since this is an immutable class
        """
        bond = super().__new__(cls, atom1, atom2)
        assert isinstance(type, Singleton) or type is None, "Type must be None or a Singleton"
>       assert order is None or 1 <= order <= 3, "Order must be int between 1 to 3 or None"
E       TypeError: '<=' not supported between instances of 'int' and 'Single'

So something changed with the way openmm does the bond data structure

[mikemhenry]

Going to test installing mdtraj from main

[github-actions]

No API break detected ✅

[mikemhenry]

ah i need to be careful how i install mdtraj from main since the package install test might be an isolated env