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changes.mady.by.user Jeffrey Wagner

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changes.mady.by.user David Dotson

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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

    • 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
      linkhttps://github.com/MolSSI/QCFractal/milestone/19

  • Additional business

    • MolSSI QCArchive Working Group start date: 8/29

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  •  David Dotson will create 1.3 versions for SPICE datasets to correct for wrong results as part of Chodera Lab activities
    •  psi4 version 1.61

Decisions

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