[WIP] OpenFF Toolkit 0.11 compatibility (without pymbar update) #267
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Hm, I think I'll need to run these tests locally, since the ones that look relevant are getting skipped - Specifically I'd expect test_system TestEvaluatorBromineStudy and TestOpenFFTorsionProfileStudy to be useful in determining compatibility with the 0.11 toolkit. I'm off until Monday but will start here when I return. |
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Ah, darn. This is inseparable from the pymbar update (the only OFF Evaluator version that supports OFF Toolkit 0.11 is Evaluator 0.4, but that also requires pymbar 4.x). Closing this PR. |
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This is an attempt to more cleanly separate the OFFTK 0.11 changes (#259) from the pymbar update PR (#260). I think #259 didn't run the full test suite because it came from a fork. So if this works, this PR should supersede #259.