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Date

Participants

Goals

  • Current topics, issues discussion

  • Q&A on existing approaches, improvements with Lorenzo

Discussion topics

Item

Presenter

Notes

QCElemental charge and multiplicity

Lorenzo

SLURM issues - memory

Lorenzo

  • Several workstations connected as a workstation queue via SLURM; these are also user machines


Release

Jeff

  • Who should make the release today?

    • David Dotson will lead the release; Jeff will join right after this call

SMARTS filter

Jeff

  • Boron is non-fatal, but want to filter structures with iodine

    • this will be next release, following today’s

Schrodinger executor

Jeff

  • Jeff in a position to review the Schrodinger PR from David H.

    • will give it a try, note issues on PR

Coverage filter for Boron

Josh

  • Can’t reproduce the error; a boron-containing molecule doesn’t make it through coverage reporting

    • DD: Bill is filtering the boron out manually on his end, so he has a workaround for now

  • Issue here:

  • SMART-based filter can be used for this; likely will make this a new step between compute and analysis

QCEngine torsiondrive

David

  • JH: would be ideal if we could add torsiondrives as a procedure via qcengine.compute_procudere; would allow for usage in many places by many people

    • DD: I can aim for this instead of shoving everything into openff-benchmark; agree

  • JH: td_api recommended route; gets you everything that QCEngine supports

    • DD: yes, we’ll build it out of td_api

Release

David + Jeff

  • Release 2021.03.17.0 cut

Action items

  •  

Decisions

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