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• Peter Eastman

• Nathan Frey

• Brent Westbrook

• Lily Wang

• David Dotson

• Pavan Behara

• Jeffrey Wagner

• Chris Iacovella

• Jeffrey Wagner

Meeting recording: https://us02web.zoom.us/rec/share/RMWSgvWWaHxGVQkx3lKqjjtxh8tjDVLKvPDk923g7lxxhC5JfzTvcLUn7QoY6Z5M.SgydvO62nLAxbOR2?startTime=1691528614000

Agenda

• DD : increase frequency of meeting to once weekly?

  • General agreement

  • Aug 29: MolSSI will take over

• PE : remaining questions on submission, execution in the context of SPICE

  • SPICE v1.x was submitted and managed via openforcefield/qca-dataset-submission; how should future iterations of SPICE be submitted/managed?

  • input for each dataset is defined by an HDF5 file; where does the code exist to parse this?

  • how do we specify spin multiplicity for each molecule in Psi4? This information is not included in the input HDF5 file we used

  • what is the preferred route for re-running known bad calculations?

    • previously it was to create a new version of the same dataset with entries translated by >1bohr for each bad record; is this still recommended?

  • is there a way to set constraints to restrict Psi4 version to execute with?

  • what must I do to set up a worker on a cluster for running calculations? Documentation for this (https://molssi.github.io/QCFractal/admin_guide/managers/setup.html ) is currently empty

  • the code reviewed in the PortalClient tutorial is not in the main branch of the repository; is it actually ready to use?

• MolSSI QCArchive user group

  • user questions / issues / feature request

    • QCSubmit constraints question

  • server instance statuses

    • QCArchive Legacy

    • QCArchive OpenFF

      • currently retains everything from Legacy

      • will lose ML datasets at some point

    • QCArchive ML

      • mostly only contains ML datasets

    • QCArchive Validation

      • MolSSI internal projects

    • QCArchive Demo

      • test instance

  • compute resources statuses

  • call for new users

  • trainings

    • upcoming PortalClient trainings

    • upcoming compute manager trainings

  • deployed stack versions:

    • QCArchive Legacy

      • 0.15.8.1

    • QCArchive OpenFF

      • 0.50.0b13

    • QCArchive ML

      • 0.50.0b13

    • QCArchive Validation

      • 0.50.0b13

• New datasets

  • SPICE 2.0

  • OpenFF Optimization Diverse Fragments with Iodine (w/ ESPs)

  • OpenFF Optimization Diverse Fragments with Bromine (w/ ESPs)

  • OpenFF Optimization Hypervalent Sulfurs (w/ ESPs)

  • OpenFF DNA

• Updates from stakeholders

  • OpenFF

  • Genentech

  • Chodera Lab / ASAP Discovery

  • MolSSI

• QCFractal development

  • QCFractal v0.50.0 - imminent

  • v0.70.0 milestone:

    Github link macro
    link https://github.com/MolSSI/QCFractal/milestone/19

• Additional business

  • MolSSI QCArchive Working Group start date: 8/29

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