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Update tutorials #131

Merged
merged 5 commits into from
Sep 1, 2020
Merged

Update tutorials #131

merged 5 commits into from
Sep 1, 2020

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jeff231li
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@jeff231li jeff231li commented Sep 1, 2020

This PR updates the tutorial notebooks so that it will run with the latest version of the code.
In addition, another tutorial notebook is added that demonstrates running APR calculations with OpenMM

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Merging #131 into master will not change coverage.
The diff coverage is n/a.

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Looks great! Getting closer to closing the loop on a ~2 year goal to have complete OpenMM compatibility.

@slochower slochower merged commit af2ed5c into master Sep 1, 2020
@jeff231li jeff231li deleted the update_tutorials branch September 1, 2020 21:34
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I should probably do the tests listed at #105 since we now have a working OpenMM support.

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slochower commented Sep 2, 2020

Good point. Yeah, that'd be a nice reality check and also add as a CI test to assuage any future concerns (and help differentiate between a paprika problem and one with the implementation in openff-evaluator).

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3 participants