Fix GIST order calculation for water models with more than 3 points #788
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added 6 commits
January 9, 2020 10:48
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The Jenkins failure is for the CUDA build but is framework=related, not code: |
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A simple but necessary fix. Adds tests for order calculations with tip4p and tip5p water models to catch any issues like this in the future. Should be merged before #787. Not incrementing the version number since #787 (which should be merged right after) already increments the minor version. #787 should be fully compatible with this PR.
@jokr91 I'll merge this before #787 just so the tests get in the tree, but I already checked that your new GPU code gives the right answers (which is awesome!). It's just the CPU code that had the issue.