Skip to end of metadata
Go to start of metadata

You are viewing an old version of this page. View the current version.

Compare with Current View Page History

Version 1 Next »

\uD83D\uDDD3 Date

\uD83D\uDC65 Participants

\uD83D\uDDE3 Discussion topics

Item

Notes

Updates from MolSSI

  • BP: No updates from me on hardware side. On software side I dug into qcsubmit to make it compatible with qcf-next, almost done with it except the torsiondrive, need testers. I took caching out of qcsubmit and put that on client side now. Two tests were broken, mostly because of pint dependency

    • DD: I don’t see any changes now?

    • BP: I have to push them yet.

    • DD: Thanks for working on this. Do you need any help with tests?

    • BP: Let me sort these out a bit more and then I can use your help.

  • DD: For qcf-next roll out do we need to do mocking exercises like setting up a test server, etc., as before?

    • BP: I don’t think it would help that much.

    • DD: I agree.

    • BP: There is a snowflake instance I am using to test though.

    • DD: Yeah, I use a similar thing for Fah-alchemy.

  • BP: Anyways, wait on the tests for a while but I think it is ready for users to give it a go.

    • DD: Josh Horton reached out to me recently and he can help with this.

    • JW: Yeah, DD since you are busy with Fah work I think it’s better to use JH and myself for qcsubmit on a timescale of a month or two.

    • DD: We’re getting close to the release of alchemiscale but it is still uncertain how my workload would be for the near future. But, I can lend a hand when we are close to deploying qcf-next.

    • JW: Sure, we can figure it out

Infrastructure advances


Throughput status

  • New dataset

    • OpenFF Protein Capped 3-mer Omega v1.0

User issues/questions

✅ Action items

  •  

⤴ Decisions

  • No labels

0 Comments

You are not logged in. Any changes you make will be marked as anonymous. You may want to Log In if you already have an account.