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use beta of openeye toolkit #887

Merged
merged 2 commits into from
Nov 3, 2021
Merged

use beta of openeye toolkit #887

merged 2 commits into from
Nov 3, 2021

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mikemhenry
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Description

This PR installs openeye toolkit with the beta label https://anaconda.org/OpenEye/OpenEye-toolkits/files
Instead of expanding the matrix, I opted to do this as part of the openmm nightly check, since it isn't required to pass + didn't want to eat up too much CI time.

Motivation and context

We want to be able to check if any changes to the toolkit cause our tests to fail. We also want to be able to report bugs back to openeye.

Resolves #883

How has this been tested?

Change log


@mikemhenry
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mikemhenry commented Nov 1, 2021

Two things to consider:

  • We will probably want to change this to the release candidate when it comes out
  • Once the new release is cut, we may need to remove this in case it pulls in an older version

@ijpulidos
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@mikemhenry Thanks for making the PR and changes. Do we know what beta we are getting? We know the OpenEye toolkits releases a lot of betas before the actual rc, so I don't really know if we can be sure we are testing the "right" one or whether we should be just testing the rc that will eventually come from the beta. Thoughts?

@mikemhenry
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@ijpulidos I'm not sure what you mean, once the tests run (had a syntax issue) we should be able to check to see if the newest beta was pulled into the env once our testing hits that step. I thought we wanted to test the betas, and the changes in this PR should (I will double check) pull in the newest beta it can grab.

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codecov bot commented Nov 1, 2021

Codecov Report

Merging #887 (801ffac) into master (7d76dda) will decrease coverage by 0.00%.
The diff coverage is n/a.

@mikemhenry
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Looks like it pulled in
openeye-toolkits 2021.2.0b7 py37_0 openeye/label/beta

@mikemhenry
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@ijpulidos It sounds like the Beta and RC will be close enough for our purposes, so I think this is ready to merge.

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LGTM 🎉

@ijpulidos ijpulidos merged commit c790a78 into master Nov 3, 2021
@ijpulidos ijpulidos deleted the feat/add_openeye_beta_test branch November 3, 2021 16:31
@mikemhenry mikemhenry mentioned this pull request Jan 17, 2022
@mikemhenry mikemhenry restored the feat/add_openeye_beta_test branch January 26, 2022 20:31
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Add OpenEye beta tests to CI
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