Conversation
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So I've been planning to add Q2DTor and classical rotors along with the QM change in one PR, which will have nasty merge conflicts with this if you're making white space/stylistic changes. Can this wait until after that? |
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When will Q2DTor and ND rotors be PR'd? |
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Q2DTor is already PR'd...ND classical rotors is finished...I'm just tweaking/testing rotor frequency estimation for the semi-classical correction. Should be ready soon. |
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Could you decide whether this, #1585, and classical rotors are intended to be included in the 2.4.0 release? |
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This PR is not intended for the next release. |
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I'm migrating some of the commits here to a different PR (which will discuss a different topic), closing this one in favour of other PRs with higher precedence. |
Thanks @mjohnson541 for spotting this...!
This PR changes the default of
Torsion(practically ofHinderedRotor) toquantum=True.From playing around with and without this flag on, I got only insignificant changes to thermo (e.g., less than 0.1 cal /mol*K). Speed wasn't affected either.
Also, a bunch of minor changes to RMG's statmech were added to this PR.