2021-10-08 QC meeting notes

Owned by David Dotson, created
Last updated: Oct 15, 2021
3 min read

Participants

  • Ben Pritchard

  • @Pavan Behara

  • @Joshua Horton

  • @Willa Wang

  • @Chapin Cavender

  • @David Dotson

  • @Simon Boothroyd

Goals

  • Updates from MolSSI

  • Compute

    • ANI, xtb workers on Newcastle?

  • New submissions

    • dipeptide dataset

    • imposed electric field in QM; follow-up

  • User questions/issues

  • Science support needs

  • Infrastructure needs / advances

    • new QCEngine release

    • psi4 on conda-forge

Discussion topics

Item

Presenter

Notes

Item

Presenter

Notes

Updates from MolSSI

Ben

  • Can run a copy of the DB, test migrations on expanded server storage added this week

  • DD: Pavan’s single point dataset somewhat blocked by migration; slow queries that timeout should be addressed by upgrade

    • PB: okay with forward progress at the moment, can compensate with local calculations for now

  • PB: am I able to run managers for QCA on my HPC resources?

    • DD: yes, let’s get you set up this afternoon

  • QCA main page switched from Netflify to Github Pages

    • may have some questions for OpenFF on their preferences there

    • currently docs for QC* on readthedocs, would like to migrate to using Github Actions and pushing built docs to same repo as the main page

Compute



  • JH: Newcastle managers got through XTB tasks

    • have some OpenMM compute up, but not getting tasks even though there should be work to do in the task queue

    • reviewing status, many of the torsiondrives in an incomplete state

    • DD: torsiondrives look like they have exhausted the service limit on public QCA

    • BP: limit at 1500

    • DD: can we double it?

    • BP: can do, set to 3000

    • JH: seeing MM tasks coming through now(!)

New submissions

 

  • dipeptide dataset

    • CC: in order to support non-driven torsions, need support in QCFractal implemented

    • JH: need additional_keywords or similar added to TDKeywords to support injection into the Optimizations

    • BP: not sure where this fits; needs to be unique to the Torsiondrive entry, not the whole collection

    • JH: logic already works for optimizations, so that’s all there

    • DD: I will take this on as a task; this is blocking us on biopolymer work

  • RESP dataset (#230)

    • DD: will do final review and merge today; no need for additional keywords

      • SB: was needed for one of the DFT methods, was a pretty loud failure

      • WW: local use of method/basis does not yield errors without these keywords

    • WW: does Simon’s recharge support RESP-style grid?

      • SB: is this the grid ESP is computed on?

        • can’t remember what grid RESP uses, but I think this is a different grid than what recharge uses

        • WW: msk-style is what I need

        • SB: cool, if you can open an issue that could be added pretty easily

  • JH: new compute specs on #231

Action items

@David Dotson will work with @Pavan Behara to set up prod QCA managers on his HPC resources at UCI
@David Dotson will implement additional_keywords passing through TDKeywords or similar (must be per-torsiondrive entry) to substituent optimizations
@David Dotson will review and merge #230 RESP dataset
@Willa Wang will create issue on openff-recharge for MSK grid implementation (#83)
@David Dotson will add explicit range pin for QCPortal to validation envs (>=0.15.6)
@David Dotson will add explicit range pin for QCElemental to prod envs (<0.23)
@Simon Boothroyd will sync up with Mobley on ANI release push, review email thread for state of discussion, attempt to identify path forward

Decisions