Closes #280 by fixing/updating ForceBalance's interface with OpenFF/SMIRNOFF force fields.
Removes the cache from assign_openff_parameter in smirnoffio.py since it only saves about 2% of runtime and it makes the method very difficult to read and debug.
CI in this PR now passes src/tests/test_system.py::TestOpenFFTorsionProfileStudy::test_openff_torsionprofile_study.
The Evaluator test has deeper issues and isn't in scope of this PR. But I'm pretty sure this PR fixes the interface with Evaluator, it may just be that it's only observable by running locally.
Closes #280 by fixing/updating ForceBalance's interface with OpenFF/SMIRNOFF force fields.
Removes the cache from
assign_openff_parameterinsmirnoffio.pysince it only saves about 2% of runtime and it makes the method very difficult to read and debug.CI in this PR now passes
src/tests/test_system.py::TestOpenFFTorsionProfileStudy::test_openff_torsionprofile_study.The Evaluator test has deeper issues and isn't in scope of this PR. But I'm pretty sure this PR fixes the interface with Evaluator, it may just be that it's only observable by running locally.