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openforcefield / openff-toolkit

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
http://openforcefield.org
MIT License
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Update TIP5P comparison #1744

Closed mattwthompson closed 11 months ago

mattwthompson commented 12 months ago
review-notebook-app[bot] commented 12 months ago

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codecov[bot] commented 12 months ago

Codecov Report

Merging #1744 (b9b4348) into main (575501a) will decrease coverage by 0.02%. The diff coverage is n/a.

:exclamation: Current head b9b4348 differs from pull request most recent head d253c91. Consider uploading reports for the commit d253c91 to get more accurate results

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j-wags commented 11 months ago

I noticed that 1) a lot of notebook prose was deleted in this PR and 2) that this up-pins to interchange >=0.3.16 while #1754 to fix examples CI down-pins to interchange ==0.3.14, so I'm not sure whether this is ready to merge. I'm assigning @Yoshanuikabundi as a reviewer for this one (though if I misread this and this could supersede #1754 I can take it sooner)

mattwthompson commented 11 months ago

There will need to be some updates to this notebook when the dust settles in Interchange, but it will look different than the current state - I'll re-open and re-trigger review with the web UI when it's done, nothing to worry about or work on here until then