2021-01-22 QCA Submission Meeting notes

Owned by David Dotson, created
Last updated: Jan 26, 2021
1 min read

Date

Jan 22, 2021

Participants

  • @David Dotson

  • Ben Pritchard

  • @Trevor Gokey

  • @Joshua Horton

  • @Pavan Behara

Goals

  • New advancements

  • New submissions

    • PEPCONF reroll

  • Upcoming infrastructure improvements

    • need review on new prod deployments

    • STANDARDSv3 submission machinery in QCSubmit

    • STANDARDSv3 submission machinery in qca-dataset-submission

  • Upcoming science support

    • Enforced c1 symmetry in psi4 is ready

      • it works!

  • Larger advances

    • Automated FF coverage gap identification, torsion prioritization, submission generation

    • Benchmarking (dashboard, etc.)

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

QCFractal Server updates

Ben

  • BP: migrating from Tornado to Flask for server; major refactor to simplify server logic

    • three areas of major change:

      • REST API

      • Flask refactor

      • portal refactor

      • thinking we’ll merge these into a separate branch, then master

Prod envs

David

  • DD: JH reviewed; do we want latest psi4?

    • JH: will evaluate latest psi4+gau2grid on Linux

STANDARDSv3

Josh

  • JH: pretty busy next two weeks

    • DD: can shoulder this in a few weeks (approx 1 month, late Feb)

Action items

@Joshua Horton will evaluate newer psi4, gau2grid for prod env deployment on Linux
@David Dotson will lay out implementation path for STANDARDSv3 in late February

Decisions