Skip to content

Use the QC partition function by default in Torsion#1609

Closed
alongd wants to merge 9 commits into
masterfrom
statmech
Closed

Use the QC partition function by default in Torsion#1609
alongd wants to merge 9 commits into
masterfrom
statmech

Conversation

@alongd

@alongd alongd commented May 29, 2019

Copy link
Copy Markdown
Member

Thanks @mjohnson541 for spotting this...!
This PR changes the default of Torsion (practically of HinderedRotor) to quantum=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.

@alongd alongd self-assigned this May 29, 2019
@mjohnson541

Copy link
Copy Markdown
Contributor

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?

@alongd

alongd commented May 29, 2019

Copy link
Copy Markdown
Member Author

When will Q2DTor and ND rotors be PR'd?
I can remove the white space stuff, maybe let's get this PR in for the new release soon?

@mjohnson541

Copy link
Copy Markdown
Contributor

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.

@mliu49

mliu49 commented May 29, 2019

Copy link
Copy Markdown
Contributor

Could you decide whether this, #1585, and classical rotors are intended to be included in the 2.4.0 release?

@alongd

alongd commented May 30, 2019

Copy link
Copy Markdown
Member Author

This PR is not intended for the next release.
I'll modify it soon

@alongd

alongd commented Jun 4, 2019

Copy link
Copy Markdown
Member Author

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.

@alongd alongd closed this Jun 4, 2019
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

3 participants