[DNM] added openmm 8 beta to test matrix + fix bug with test

[mikemhenry]

Description

This PR adds openmm 8 to the testing matrix

Todos

• Implement feature / fix bug
• Add tests
• Update documentation as needed
• Update changelog to summarize changes in behavior, enhancements, and bugfixes implemented in this PR

Status

• Ready to go

Changelog message

Added openmm 8 beta to testing matrix

Resolves #626

[mikemhenry]

Interesting, getting the failure on this test:
Error: 0.00% test_utils.TestRestorableOpenMMObject.test_multiple_object_context_creation: 0.0012s

The output is not that helpful, will have to check this locally:

FAILED (errors=1)
        Friedrichs MS, Eastman P, Vaidyanathan V, Houston M, LeGrand S, Beberg AL, Ensign DL, Bruns CM, and Pande VS. Accelerating molecular dynamic simulations on graphics processing unit. J. Comput. Chem. 30:864, 2009. DOI: 10.1002/jcc.21209
        Eastman P and Pande VS. OpenMM: A hardware-independent framework for molecular simulations. Comput. Sci. Eng. 12:34, 2010. DOI: 10.1109/MCSE.2010.27
        Eastman P and Pande VS. Efficient nonbonded interactions for molecular dynamics on a graphics processing unit. J. Comput. Chem. 31:1268, 2010. DOI: 10.1002/jcc.21413
        Eastman P and Pande VS. Constant constraint matrix approximation: A robust, parallelizable constraint method for molecular simulations. J. Chem. Theor. Comput. 6:434, 2010. DOI: 10.1021/ct900463w
        Chodera JD and Shirts MR. Replica exchange and expanded ensemble simulations as Gibbs multistate: Simple improvements for enhanced mixing. J. Chem. Phys., 135:194110, 2011. DOI:10.1063/1.3660669
        
Testing Cython mixing code with uniform zero energies
################################################################
Testing Sampler: MultiStateSampler  -- States: 3  -- Samplers: 5
################################################################
################################################################
Testing Sampler: MultiStateSampler  -- States: 5  -- Samplers: 3
################################################################
##########################################################
Testing Sampler: SAMSSampler  -- States: 5  -- Samplers: 2
##########################################################
#######################################################################
Testing Sampler: ParallelTemperingSampler  -- States: 3  -- Samplers: 3
#######################################################################
#####################################################################
Testing Sampler: ReplicaExchangeSampler  -- States: 3  -- Samplers: 3
#####################################################################
##########################################################
Testing Sampler: SAMSSampler  -- States: 5  -- Samplers: 1
##########################################################
0 1
0 2
0 3
0 4
1 2
1 3
1 4
2 3
2 4
3 4

[mikemhenry]

pytest gives me a better error:

FAILED openmmtools/tests/test_utils.py::TestRestorableOpenMMObject::test_multiple_object_context_creation - openmm.OpenMMException: Two Forces define different default values for the parameter '_restorable_force__class_hash'

[mikemhenry]

This is the test

    def test_multiple_object_context_creation(self):
        """Test that it is possible to create contexts with multiple restorable objects."""
        system = openmm.System()
        for i in range(4):
            system.addParticle(1.0*unit.atom_mass_units)
        system.addForce(copy.deepcopy(self.dummy_force))
        system.addForce(copy.deepcopy(self.dummier_force))
>       context = openmm.Context(system, copy.deepcopy(self.dummy_integrator))

[mikemhenry]

Spot in the openmm throwing the error https://github.com/openmm/openmm/blob/9d9ffb016b94fefe2f6aba5468173cf20ebb7433/openmmapi/src/ContextImpl.cpp#L193

[mikemhenry]

Added in this PR openmm/openmm#3769

[mikemhenry]

So I think the issue is more with the test than a behavior change in openmm. My theory is that dummy_force and dummier_force both have _restorable_force__class_hash as a global param, but use two different values, which then throws that error. But I'm not sure if this is a problem in production, or just an artifact of the way we wrote this test.

[mikemhenry]

@ijpulidos Do you mind taking a peak at this?

[mattwthompson]

Are there nightlies pushed to conda-forge? Or only betas/RCs?

[mikemhenry]

@mattwthompson So the "nightly" builds we do for openmm live at omnia-dev, but it doesn't use the conda-build infrastructure so it is kind of problematic. What I did was create a new label conda-forge/label/openmm_dev where I create new builds on demand.

[mikemhenry]

But I did make a mistake on the name of this step!

[ijpulidos]

Looks good to me, thanks!

[mikemhenry]

I will use this PR to fix the one bug we seem to have with a test