2023-10-25 Thompson/Wagner Check-in meeting notes

General updates

• MT offline Thurs-Mon

• Last JW/MT check in until Dec will be next Weds. Priorities while JW is out are broadly:

  • Coordinate with Joshs to get issues triaged

    • MT – Status of bespokefit?

    • JW – OpenFF infra team is responsible for maintaining deployment and small bugfixes, but not big fixes or new features. We have merge authority to make changes for maintenance. But we are not responsible for new features like torsiondrive constraints.

  • Keep advancing on internal benchmarking

  • Make builds/releases of all packages as needed to keep deployment green

    • MT – I’m thinking of one or two patch releases of OFFTK, minor things. It would be nice to get a release out once I have vsites fixed. Big changes I could use are LJPME support (which I want to implement in interchange). Also py3.12. I have units, utilities, and models building on 3.12. There will need to be a simultaneous release of interchange and toolkit since they depend on each other, which will be a minor leap of faith. So there will be a kinda slow process leading up to this and getting ready for deps to update. OE and AT may take a long time to have 3.12 support, and since AM1BCC is so core to our functionality, it’s likely that we won’t have 3.12 support until early 2024.

  • Feel free to make releases of all packages without major API/behavior changes.

    • MT – Any obligations to work with JHorton?

    • JW – No current obligation to JHorton except keeping bespokefit tests green.

  • Generally, do whatever DM says

    • MT – What’s DM’s title?

    • JW – DM and JE are both project manager. They’re in fairly constant communication but if they contradict each other, tell them to talk to each other and sort it out. DM should be stepping down soon but I haven’t heard about this in a while.

  • Feel free to attend alchemiscale meetings to learn what’s going on, but you will NOT be responsible for the OpenFF approver vote.

  • Touch base with JMitchell once or twice a week. He will have his own to-do list but feel free to loop him in for reviews or small tasks.

  • Coordinate updating qca-dataset-submission to use new QCSubmit with DDotson (this will require removing downpins on QC* that prevent installing with >=0.50). THEN update bespokefit and internal benchmarking to use new qcsubmit.

• JW – Thanks for helping with JWei/OpenFold

  • MT – Happy to, I was able to help speed up deployment. More to fix but things are now better.

Trello