2020-09-21 Benchmarking Walkthrough Meeting notes

Owned by David Dotson
Last updated: Sept 22, 2020
1 min read

Date

Sep 21, 2020

Participants

  • @David Dotson

  • @Trevor Gokey

Goals

  • Walkthrough of Trevor’s existing tooling for benchmarking work

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

Benchmarking infrastructure

Trevor

  • TG: demo of functionality in offsb.ui.qca.torsiondrive

    • This is a data access interface for pulling TorsionDrive data from QCArchive into a form useful to Open Force Field for benchmarking

    • features thoughtful caching of data elements requested for downstream analysis

  • DD: these components give us a great head start for a performant data access layer for e.g. a benchmarking dashboard webapp

    • also would be central to the decision-making components of a feedback loop taking results from QCA, performing a coverage analysis of FF params, choosing new torsiondrives and creating a submission to fill gaps

Action items

Decisions