2024-02-19 Mitchell/Wagner Check-in meeting notes

Participants

  • @Josh Mitchell

  • @Jeffrey Wagner

Discussion topics

Item

Notes

Item

Notes

Workshop prep

  • I’ve sent out google calendar invites for tomorrow’s workshop

  • Review materials

    • Bespokefit call – Set OMP_NUM_THREADS?

  • Should release materials ahead of time

  • Envs

    • Using interchange 0.3.18?

      • Yes

    • Check other deps

    •  

  • Walkthrough:

    • Zoom background

    • JW will deliver intro - Script from last time

      • Follow-up workshops are the riskiest kind of demo - They’re LIVE software demos, and we want you to be running it on your own machine as well. These are intended to be hands-on and technical, so we’ll be discussing both the relevant science and technical aspects of using the tools.

      • This will be recorded, but recording will stop during Q&A. Feel free to ask questions in the chat or over voice during the workshop. There is no expectation of privacy in this meeting, either in the recorded or unrecorded parts, so assume it is a public space even after the recording finishes.

      • General plan is for this to be about one hour of prepared material, where we’ll occasionally ask if you have questions, and then a developer support session, where we turn off the recording and encourage you to try feeding your own data in or modify the workflow to your liking. During that time we can help out with any problems you encounter and plan to include fixes for the larger issues.

      • Start the install instructions immediately if you haven’t already - If you’re having trouble, please mention it in the Zoom chat and switch to the Colab link available on the project page. OpenFF developers will work with you during the dev time to debug your setup.

      • JM will call breaks if he judges it necessary

      • JW will monitor chat and verbally interrupt JM if there’s an important point/question.

      •  

    • Colab setup?

    • Local install instructions/Give people time to install?

      • Yes, JW will

    • Interrupt for questions?

      • No, JM will take a few breaks between sections for Qs. JW will either invite folks to speak up, or read good Qs from the chat.

    • “We’ll record the main talk but not the Q&A, but still don’t share anything proprietary”

    •  

  •  

To dos

  • Before posting:

    • JM will test notebook on colab

    • JW will test local install instructiond

  • T-8 hours: JM will put zoom link and materials/install instructions on public page in openff-docs.

  • T-1 hour: JW reminds people about the workshop and tells people to run install instructions if they haven’t already.

  • T-20 minutes: JE sends personal meeting room to JM for final coordination

 

Action items

Decisions