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Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

Update the environment to reflect the addition of RMS into RMG

Open xiaoruiDong opened this issue 3 years ago • 2 comments

Recently RMG added new dependencies related to RMS. Add those dependencies according to the environment file in RMG.

xiaoruiDong avatar Oct 08 '21 05:10 xiaoruiDong

Failure in the unit tests is either due to zmat related functions (not touched in this PR) or due to numerical errors (which may be due to a change in package version of numpy, etc. due to the addition of a new package.) I believe it is fairly safe to merge this PR.

xiaoruiDong avatar Oct 08 '21 14:10 xiaoruiDong

Please use compare_zmats for the failing tests and assertAlmostEqual where relevant. Feel free to use compare_zmats even for passing tests that compare zmats if you find them.

alongd avatar Oct 09 '21 03:10 alongd