==================================================== test session starts =====================================================
platform linux -- Python 3.10.8, pytest-7.2.0, pluggy-1.0.0
rootdir: /home/stkaczyk/openmm-ml
collected 8 items                                                                                                            

TestMLPotential.py FFFFFFFF                                                                                            [100%]

========================================================== FAILURES ==========================================================
______________________________________ TestMLPotential.testCreateMixedSystem[nnpops-0] _______________________________________

self = <TestMLPotential.TestMLPotential object at 0x7fd69e2ad030>, implementation = 'nnpops', platform_int = 0

    def testCreateMixedSystem(self, implementation, platform_int):
        pdb = app.PDBFile('alanine-dipeptide-explicit.pdb')
        ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
        mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME)
        potential = MLPotential('ani2x')
        mlAtoms = [a.index for a in next(pdb.topology.chains()).atoms()]
>       mixedSystem = potential.createMixedSystem(pdb.topology, mmSystem, mlAtoms, interpolate=False, implementation=implementation)

TestMLPotential.py:21: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/mlpotential.py:267: in createMixedSystem
    self._impl.addForces(topology, newSystem, atomList, forceGroup, **args)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/models/anipotential.py:71: in addForces
    import torchani
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/__init__.py:34: in <module>
    from .aev import AEVComputer
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

    import torch
    
    from torch import Tensor
    import math
    from typing import Tuple, Optional, NamedTuple
    import sys
    import warnings
    import importlib_metadata
    
    has_cuaev = 'torchani.cuaev' in importlib_metadata.metadata(__package__).get_all('Provides')
    
    if has_cuaev:
        # We need to import torchani.cuaev to tell PyTorch to initialize torch.ops.cuaev
>       from . import cuaev  # type: ignore # noqa: F401
E       ImportError: /data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/cuaev.cpython-310-x86_64-linux-gnu.so: undefined symbol: _ZN2at4_ops4full4callEN3c108ArrayRefIlEERKNS2_6ScalarENS2_8optionalINS2_10ScalarTypeEEENS8_INS2_6LayoutEEENS8_INS2_6DeviceEEENS8_IbEE

/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:14: ImportError
______________________________________ TestMLPotential.testCreateMixedSystem[nnpops-1] _______________________________________

self = <TestMLPotential.TestMLPotential object at 0x7fd69e2ad090>, implementation = 'nnpops', platform_int = 1

    def testCreateMixedSystem(self, implementation, platform_int):
        pdb = app.PDBFile('alanine-dipeptide-explicit.pdb')
        ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
        mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME)
        potential = MLPotential('ani2x')
        mlAtoms = [a.index for a in next(pdb.topology.chains()).atoms()]
>       mixedSystem = potential.createMixedSystem(pdb.topology, mmSystem, mlAtoms, interpolate=False, implementation=implementation)

TestMLPotential.py:21: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/mlpotential.py:267: in createMixedSystem
    self._impl.addForces(topology, newSystem, atomList, forceGroup, **args)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/models/anipotential.py:80: in addForces
    model = torchani.models.ANI2x(**_kwarg_dict)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:450: in ANI2x
    return BuiltinEnsemble._from_neurochem_resources(info_file, periodic_table_index)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:263: in _from_neurochem_resources
    aev_computer = AEVComputer(**consts)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:421: in __init__
    self.init_cuaev_computer()
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:428: in init_cuaev_computer
    self.cuaev_computer = torch.classes.cuaev.CuaevComputer(self.Rcr, self.Rca, self.EtaR.flatten(), self.ShfR.flatten(), self.EtaA.flatten(), self.Zeta.flatten(), self.ShfA.flatten(), self.ShfZ.flatten(), self.num_species)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <[RuntimeError("Tried to instantiate class 'cuaev.__file__', but it does not exist! Ensure that it is registered via torch::class_") raised in repr()] _ClassNamespace object at 0x7fd69d3abd30>
attr = 'CuaevComputer'

    def __getattr__(self, attr):
>       proxy = torch._C._get_custom_class_python_wrapper(self.name, attr)
E       RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via torch::class_

/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torch/_classes.py:12: RuntimeError
---------------------------------------------------- Captured stdout call ----------------------------------------------------
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/resources/
----------------------------------------------------- Captured log call ------------------------------------------------------
WARNING  root:__init__.py:5 Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
______________________________________ TestMLPotential.testCreateMixedSystem[nnpops-2] _______________________________________

self = <TestMLPotential.TestMLPotential object at 0x7fd69e2ad240>, implementation = 'nnpops', platform_int = 2

    def testCreateMixedSystem(self, implementation, platform_int):
        pdb = app.PDBFile('alanine-dipeptide-explicit.pdb')
        ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
        mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME)
        potential = MLPotential('ani2x')
        mlAtoms = [a.index for a in next(pdb.topology.chains()).atoms()]
>       mixedSystem = potential.createMixedSystem(pdb.topology, mmSystem, mlAtoms, interpolate=False, implementation=implementation)

TestMLPotential.py:21: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/mlpotential.py:267: in createMixedSystem
    self._impl.addForces(topology, newSystem, atomList, forceGroup, **args)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/models/anipotential.py:80: in addForces
    model = torchani.models.ANI2x(**_kwarg_dict)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:450: in ANI2x
    return BuiltinEnsemble._from_neurochem_resources(info_file, periodic_table_index)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:263: in _from_neurochem_resources
    aev_computer = AEVComputer(**consts)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:421: in __init__
    self.init_cuaev_computer()
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:428: in init_cuaev_computer
    self.cuaev_computer = torch.classes.cuaev.CuaevComputer(self.Rcr, self.Rca, self.EtaR.flatten(), self.ShfR.flatten(), self.EtaA.flatten(), self.Zeta.flatten(), self.ShfA.flatten(), self.ShfZ.flatten(), self.num_species)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <[RuntimeError("Tried to instantiate class 'cuaev.__file__', but it does not exist! Ensure that it is registered via torch::class_") raised in repr()] _ClassNamespace object at 0x7fd69d3abd30>
attr = 'CuaevComputer'

    def __getattr__(self, attr):
>       proxy = torch._C._get_custom_class_python_wrapper(self.name, attr)
E       RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via torch::class_

/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torch/_classes.py:12: RuntimeError
---------------------------------------------------- Captured stdout call ----------------------------------------------------
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/resources/
______________________________________ TestMLPotential.testCreateMixedSystem[nnpops-3] _______________________________________

self = <TestMLPotential.TestMLPotential object at 0x7fd69e2ad300>, implementation = 'nnpops', platform_int = 3

    def testCreateMixedSystem(self, implementation, platform_int):
        pdb = app.PDBFile('alanine-dipeptide-explicit.pdb')
        ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
        mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME)
        potential = MLPotential('ani2x')
        mlAtoms = [a.index for a in next(pdb.topology.chains()).atoms()]
>       mixedSystem = potential.createMixedSystem(pdb.topology, mmSystem, mlAtoms, interpolate=False, implementation=implementation)

TestMLPotential.py:21: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/mlpotential.py:267: in createMixedSystem
    self._impl.addForces(topology, newSystem, atomList, forceGroup, **args)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/models/anipotential.py:80: in addForces
    model = torchani.models.ANI2x(**_kwarg_dict)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:450: in ANI2x
    return BuiltinEnsemble._from_neurochem_resources(info_file, periodic_table_index)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:263: in _from_neurochem_resources
    aev_computer = AEVComputer(**consts)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:421: in __init__
    self.init_cuaev_computer()
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:428: in init_cuaev_computer
    self.cuaev_computer = torch.classes.cuaev.CuaevComputer(self.Rcr, self.Rca, self.EtaR.flatten(), self.ShfR.flatten(), self.EtaA.flatten(), self.Zeta.flatten(), self.ShfA.flatten(), self.ShfZ.flatten(), self.num_species)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <[RuntimeError("Tried to instantiate class 'cuaev.__file__', but it does not exist! Ensure that it is registered via torch::class_") raised in repr()] _ClassNamespace object at 0x7fd69d3abd30>
attr = 'CuaevComputer'

    def __getattr__(self, attr):
>       proxy = torch._C._get_custom_class_python_wrapper(self.name, attr)
E       RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via torch::class_

/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torch/_classes.py:12: RuntimeError
---------------------------------------------------- Captured stdout call ----------------------------------------------------
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/resources/
_____________________________________ TestMLPotential.testCreateMixedSystem[torchani-0] ______________________________________

self = <TestMLPotential.TestMLPotential object at 0x7fd69e2ad3f0>, implementation = 'torchani', platform_int = 0

    def testCreateMixedSystem(self, implementation, platform_int):
        pdb = app.PDBFile('alanine-dipeptide-explicit.pdb')
        ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
        mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME)
        potential = MLPotential('ani2x')
        mlAtoms = [a.index for a in next(pdb.topology.chains()).atoms()]
>       mixedSystem = potential.createMixedSystem(pdb.topology, mmSystem, mlAtoms, interpolate=False, implementation=implementation)

TestMLPotential.py:21: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/mlpotential.py:267: in createMixedSystem
    self._impl.addForces(topology, newSystem, atomList, forceGroup, **args)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/models/anipotential.py:80: in addForces
    model = torchani.models.ANI2x(**_kwarg_dict)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:450: in ANI2x
    return BuiltinEnsemble._from_neurochem_resources(info_file, periodic_table_index)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:263: in _from_neurochem_resources
    aev_computer = AEVComputer(**consts)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:421: in __init__
    self.init_cuaev_computer()
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:428: in init_cuaev_computer
    self.cuaev_computer = torch.classes.cuaev.CuaevComputer(self.Rcr, self.Rca, self.EtaR.flatten(), self.ShfR.flatten(), self.EtaA.flatten(), self.Zeta.flatten(), self.ShfA.flatten(), self.ShfZ.flatten(), self.num_species)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <[RuntimeError("Tried to instantiate class 'cuaev.__file__', but it does not exist! Ensure that it is registered via torch::class_") raised in repr()] _ClassNamespace object at 0x7fd69d3abd30>
attr = 'CuaevComputer'

    def __getattr__(self, attr):
>       proxy = torch._C._get_custom_class_python_wrapper(self.name, attr)
E       RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via torch::class_

/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torch/_classes.py:12: RuntimeError
---------------------------------------------------- Captured stdout call ----------------------------------------------------
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/resources/
_____________________________________ TestMLPotential.testCreateMixedSystem[torchani-1] ______________________________________

self = <TestMLPotential.TestMLPotential object at 0x7fd69e2ad480>, implementation = 'torchani', platform_int = 1

    def testCreateMixedSystem(self, implementation, platform_int):
        pdb = app.PDBFile('alanine-dipeptide-explicit.pdb')
        ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
        mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME)
        potential = MLPotential('ani2x')
        mlAtoms = [a.index for a in next(pdb.topology.chains()).atoms()]
>       mixedSystem = potential.createMixedSystem(pdb.topology, mmSystem, mlAtoms, interpolate=False, implementation=implementation)

TestMLPotential.py:21: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/mlpotential.py:267: in createMixedSystem
    self._impl.addForces(topology, newSystem, atomList, forceGroup, **args)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/models/anipotential.py:80: in addForces
    model = torchani.models.ANI2x(**_kwarg_dict)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:450: in ANI2x
    return BuiltinEnsemble._from_neurochem_resources(info_file, periodic_table_index)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:263: in _from_neurochem_resources
    aev_computer = AEVComputer(**consts)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:421: in __init__
    self.init_cuaev_computer()
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:428: in init_cuaev_computer
    self.cuaev_computer = torch.classes.cuaev.CuaevComputer(self.Rcr, self.Rca, self.EtaR.flatten(), self.ShfR.flatten(), self.EtaA.flatten(), self.Zeta.flatten(), self.ShfA.flatten(), self.ShfZ.flatten(), self.num_species)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <[RuntimeError("Tried to instantiate class 'cuaev.__file__', but it does not exist! Ensure that it is registered via torch::class_") raised in repr()] _ClassNamespace object at 0x7fd69d3abd30>
attr = 'CuaevComputer'

    def __getattr__(self, attr):
>       proxy = torch._C._get_custom_class_python_wrapper(self.name, attr)
E       RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via torch::class_

/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torch/_classes.py:12: RuntimeError
---------------------------------------------------- Captured stdout call ----------------------------------------------------
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/resources/
_____________________________________ TestMLPotential.testCreateMixedSystem[torchani-2] ______________________________________

self = <TestMLPotential.TestMLPotential object at 0x7fd69e2ad510>, implementation = 'torchani', platform_int = 2

    def testCreateMixedSystem(self, implementation, platform_int):
        pdb = app.PDBFile('alanine-dipeptide-explicit.pdb')
        ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
        mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME)
        potential = MLPotential('ani2x')
        mlAtoms = [a.index for a in next(pdb.topology.chains()).atoms()]
>       mixedSystem = potential.createMixedSystem(pdb.topology, mmSystem, mlAtoms, interpolate=False, implementation=implementation)

TestMLPotential.py:21: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/mlpotential.py:267: in createMixedSystem
    self._impl.addForces(topology, newSystem, atomList, forceGroup, **args)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/models/anipotential.py:80: in addForces
    model = torchani.models.ANI2x(**_kwarg_dict)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:450: in ANI2x
    return BuiltinEnsemble._from_neurochem_resources(info_file, periodic_table_index)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:263: in _from_neurochem_resources
    aev_computer = AEVComputer(**consts)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:421: in __init__
    self.init_cuaev_computer()
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:428: in init_cuaev_computer
    self.cuaev_computer = torch.classes.cuaev.CuaevComputer(self.Rcr, self.Rca, self.EtaR.flatten(), self.ShfR.flatten(), self.EtaA.flatten(), self.Zeta.flatten(), self.ShfA.flatten(), self.ShfZ.flatten(), self.num_species)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <[RuntimeError("Tried to instantiate class 'cuaev.__file__', but it does not exist! Ensure that it is registered via torch::class_") raised in repr()] _ClassNamespace object at 0x7fd69d3abd30>
attr = 'CuaevComputer'

    def __getattr__(self, attr):
>       proxy = torch._C._get_custom_class_python_wrapper(self.name, attr)
E       RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via torch::class_

/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torch/_classes.py:12: RuntimeError
---------------------------------------------------- Captured stdout call ----------------------------------------------------
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/resources/
_____________________________________ TestMLPotential.testCreateMixedSystem[torchani-3] ______________________________________

self = <TestMLPotential.TestMLPotential object at 0x7fd69e2ad5a0>, implementation = 'torchani', platform_int = 3

    def testCreateMixedSystem(self, implementation, platform_int):
        pdb = app.PDBFile('alanine-dipeptide-explicit.pdb')
        ff = app.ForceField('amber14-all.xml', 'amber14/tip3pfb.xml')
        mmSystem = ff.createSystem(pdb.topology, nonbondedMethod=app.PME)
        potential = MLPotential('ani2x')
        mlAtoms = [a.index for a in next(pdb.topology.chains()).atoms()]
>       mixedSystem = potential.createMixedSystem(pdb.topology, mmSystem, mlAtoms, interpolate=False, implementation=implementation)

TestMLPotential.py:21: 
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/mlpotential.py:267: in createMixedSystem
    self._impl.addForces(topology, newSystem, atomList, forceGroup, **args)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmmml/models/anipotential.py:80: in addForces
    model = torchani.models.ANI2x(**_kwarg_dict)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:450: in ANI2x
    return BuiltinEnsemble._from_neurochem_resources(info_file, periodic_table_index)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/models.py:263: in _from_neurochem_resources
    aev_computer = AEVComputer(**consts)
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:421: in __init__
    self.init_cuaev_computer()
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/aev.py:428: in init_cuaev_computer
    self.cuaev_computer = torch.classes.cuaev.CuaevComputer(self.Rcr, self.Rca, self.EtaR.flatten(), self.ShfR.flatten(), self.EtaA.flatten(), self.Zeta.flatten(), self.ShfA.flatten(), self.ShfZ.flatten(), self.num_species)
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ 

self = <[RuntimeError("Tried to instantiate class 'cuaev.__file__', but it does not exist! Ensure that it is registered via torch::class_") raised in repr()] _ClassNamespace object at 0x7fd69d3abd30>
attr = 'CuaevComputer'

    def __getattr__(self, attr):
>       proxy = torch._C._get_custom_class_python_wrapper(self.name, attr)
E       RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via torch::class_

/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torch/_classes.py:12: RuntimeError
---------------------------------------------------- Captured stdout call ----------------------------------------------------
/data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/resources/
====================================================== warnings summary ======================================================
../../../../data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmm/app/gromacstopfile.py:45
  /data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/openmm/app/gromacstopfile.py:45: DeprecationWarning: The distutils package is deprecated and slated for removal in Python 3.12. Use setuptools or check PEP 632 for potential alternatives
    import distutils.spawn

test/TestMLPotential.py::TestMLPotential::testCreateMixedSystem[nnpops-1]
  /data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/__init__.py:55: UserWarning: Dependency not satisfied, torchani.ase will not be available
    warnings.warn("Dependency not satisfied, torchani.ase will not be available")

-- Docs: https://docs.pytest.org/en/stable/how-to/capture-warnings.html
================================================== short test summary info ===================================================
FAILED TestMLPotential.py::TestMLPotential::testCreateMixedSystem[nnpops-0] - ImportError: /data/shared/software/conda_environment/envs/endstate_test_2/lib/python3.10/site-packages/torchani/cuaev.cpy...
FAILED TestMLPotential.py::TestMLPotential::testCreateMixedSystem[nnpops-1] - RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via t...
FAILED TestMLPotential.py::TestMLPotential::testCreateMixedSystem[nnpops-2] - RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via t...
FAILED TestMLPotential.py::TestMLPotential::testCreateMixedSystem[nnpops-3] - RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via t...
FAILED TestMLPotential.py::TestMLPotential::testCreateMixedSystem[torchani-0] - RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via t...
FAILED TestMLPotential.py::TestMLPotential::testCreateMixedSystem[torchani-1] - RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via t...
FAILED TestMLPotential.py::TestMLPotential::testCreateMixedSystem[torchani-2] - RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via t...
FAILED TestMLPotential.py::TestMLPotential::testCreateMixedSystem[torchani-3] - RuntimeError: Tried to instantiate class 'cuaev.CuaevComputer', but it does not exist! Ensure that it is registered via t...
=============================================== 8 failed, 2 warnings in 6.51s ================================================