2022-10-21 Thompson/Wagner Check-in meeting notes

General updates

• JW – Great work while I was out - Looks like you handled everything really well.

  • MT – GeomeTRIC release happened. QCEngine needs a release and Lori offered to go ahead with it.

  • JW – I’ll push LPW on the FB release.

  • MT – Bespokefit needs a little more work, JM is handling that?

    • JW – Yes

• JW – Toolkit 0.11.2 - Thanks! I haven’t read release notes.

  • MT – JM is adding a PR to make radicals behavior more reasonable

  • MT – There’s a kinda subtle import loop that could cause trouble.

  • MT – In the new toolkit, if OE is installed but only partially licensed, there’s an error.

• JW – RDKit UGM

  • My notebook didn’t load during the live demo!

  • Otherwise it was a great. Lots of friends we haven’t met yet.

• JW – Is the “approved hours” kind of statement helpful?

  • MT – DM has a great track record of suggesting aligned efforts that are clearly beneficial.

  • MT – At exscientia we have smoking duck man.

• MT – Smoking duck man posted a confused issue about an “openff 3 beta”

  • JW – Responded to ask for clarification

• MT – We got an Interchange PR from a treeline biosciences person

  • JW – Awesome. I’ll bubble this up to the level of the PIs

• MT – Also got a great bug report from a NASA person

• JW – Jan 10 - Exscientia collab update

• MT – Benchmarking questions

  • In the existing benchmarking workflow, we’d minimize

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PR/Issue clearance