SMIRNOFF energy test failing

[mattwthompson]

While working on something else, haven't looked any deeper

___________________________________ TestSMIRNOFFTemplateGenerator.test_energies ___________________________________

self = <openmmforcefields.tests.test_template_generators.TestSMIRNOFFTemplateGenerator testMethod=test_energies>

    def test_energies(self):
        """Test potential energies match between openff-toolkit and OpenMM ForceField"""

        # Test all supported SMIRNOFF force fields
        for small_molecule_forcefield in SMIRNOFFTemplateGenerator.INSTALLED_FORCEFIELDS:
            if "ff14sb" in small_molecule_forcefield:
                continue
            if "tip" in small_molecule_forcefield:
                continue
            if "opc" in small_molecule_forcefield:
                continue

            # We cannot test openff-2.0.0-rc.1 because it triggers an openmm.OpenMMException due to an equilibrium angle > \pi
            # See https://github.com/openmm/openmm/issues/3185
            if "openff-2.0.0-rc.1" not in small_molecule_forcefield:
                continue

            print(f'Testing energies for {small_molecule_forcefield}...')
            # Create a generator that knows about a few molecules
            # TODO: Should the generator also load the appropriate force field files into the ForceField object?
            generator = SMIRNOFFTemplateGenerator(molecules=self.molecules, forcefield=small_molecule_forcefield)
            # Create a ForceField
            openmm_forcefield = openmm.app.ForceField()
            # Register the template generator
            openmm_forcefield.registerTemplateGenerator(generator.generator)
            # Parameterize some molecules
            for molecule in self.molecules:
                # Create OpenMM System using OpenMM app
                openmm_system = openmm_forcefield.createSystem(molecule.to_topology().to_openmm(), removeCMMotion=False, nonbondedMethod=NoCutoff)

                # Retrieve System generated by the SMIRNOFF typing engine
                smirnoff_system = generator.get_openmm_system(molecule)

                # Compare energies and forces
>               self.compare_energies(molecule, openmm_system, smirnoff_system)

openmmforcefields/tests/test_template_generators.py:819:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
openmmforcefields/tests/test_template_generators.py:647: in compare_energies
    reference_energy, reference_forces = cls.compute_energy(
openmmforcefields/tests/test_template_generators.py:612: in compute_energy
    context = openmm.Context(system, integrator, platform)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

self = <openmm.openmm.Context;  >
args = (<openmm.openmm.System; proxy of <Swig Object of type 'OpenMM::System *' at 0x170762b50> >, <openmm.openmm.VerletInteg...or *' at 0x170761560> >, <openmm.openmm.Platform; proxy of <Swig Object of type 'OpenMM::Platform *' at 0x170762d00> >)

    def __init__(self, *args):
        r"""
        __init__(self, system, integrator) -> Context
        __init__(self, system, integrator, platform) -> Context
        __init__(self, system, integrator, platform, properties) -> Context
        __init__(self, other) -> Context
        Construct a new Context in which to run a simulation, explicitly specifying what Platform should be used to perform calculations and the values of platform-specific properties.

        Parameters
        ----------
        system : System
            the System which will be simulated
        integrator : Integrator
            the Integrator which will be used to simulate the System
        platform : Platform
            the Platform to use for calculations
        properties : map< std::string, std::string >
            a set of values for platform-specific properties. Keys are the property names.
        """
>       _openmm.Context_swiginit(self, _openmm.new_Context(*args))
E       openmm.OpenMMException: HarmonicAngleForce: angle must be between 0 and pi

../../micromamba/envs/interchange-examples-env/lib/python3.11/site-packages/openmm/openmm.py:2471: OpenMMException
---------------------------------------------- Captured stdout call -----------------------------------------------
Testing energies for openff-2.0.0-rc.1...
================================================ warnings summary =================================================
openmmforcefields/tests/test_template_generators.py::TestGAFFTemplateGenerator::test_add_molecules
  /Users/mattthompson/software/openmmforcefields/openmmforcefields/utils.py:36: DeprecationWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html
    from pkg_resources import resource_filename

openmmforcefields/tests/test_template_generators.py::TestGAFFTemplateGenerator::test_add_molecules
  /Users/mattthompson/micromamba/envs/interchange-examples-env/lib/python3.11/site-packages/pkg_resources/__init__.py:2832: DeprecationWarning: Deprecated call to `pkg_resources.declare_namespace('google')`.
  Implementing implicit namespace packages (as specified in PEP 420) is preferred to `pkg_resources.declare_namespace`. See https://setuptools.pypa.io/en/latest/references/keywords.html#keyword-namespace-packages
    declare_namespace(pkg)

openmmforcefields/tests/test_template_generators.py::TestSMIRNOFFTemplateGenerator::test_14_scaling_from_offxml
  /Users/mattthompson/micromamba/envs/interchange-examples-env/lib/python3.11/site-packages/lark/utils.py:163: DeprecationWarning: module 'sre_parse' is deprecated
    import sre_parse

openmmforcefields/tests/test_template_generators.py::TestSMIRNOFFTemplateGenerator::test_14_scaling_from_offxml
  /Users/mattthompson/micromamba/envs/interchange-examples-env/lib/python3.11/site-packages/lark/utils.py:164: DeprecationWarning: module 'sre_constants' is deprecated
    import sre_constants

openmmforcefields/tests/test_template_generators.py::TestSMIRNOFFTemplateGenerator::test_14_scaling_from_offxml
  /Users/mattthompson/micromamba/envs/interchange-examples-env/lib/python3.11/site-packages/mdtraj/formats/__init__.py:6: DeprecationWarning: 'xdrlib' is deprecated and slated for removal in Python 3.13
    from .xtc import XTCTrajectoryFile

openmmforcefields/tests/test_template_generators.py::TestSMIRNOFFTemplateGenerator::test_14_scaling_from_offxml
  /Users/mattthompson/micromamba/envs/interchange-examples-env/lib/python3.11/site-packages/mbuild/recipes/__init__.py:13: DeprecationWarning: SelectableGroups dict interface is deprecated. Use select.
    entry_points = metadata.entry_points()["mbuild.plugins"]

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
============================================= short test summary info =============================================
FAILED openmmforcefields/tests/test_template_generators.py::TestSMIRNOFFTemplateGenerator::test_energies - openmm.OpenMMException: HarmonicAngleForce: angle must be between 0 and pi