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openmm / openmm-plumed

OpenMM plugin to interface with PLUMED
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Python unit test? #46

Closed jaimergp closed 3 years ago

jaimergp commented 3 years ago

It'd be great to have at least one unit test for the Python wrappers so it can be included in the upcoming CI.

raimis commented 3 years ago

OK! I can just translate to Python one of these tests: https://github.com/openmm/openmm-plumed/blob/master/platforms/reference/tests/TestReferencePlumedForce.cpp

jaimergp commented 3 years ago

Yes, I think we would be ok with testForce. OpenMM-Torch is doing something similar.