Page Comparison

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• JW : openff-qcsubmit compatibility with QCFractal next

• BP : updates from MolSSI

• MolSSI QCArchive user group

  • user questions / issues / feature request

  • server instance statuses

    • QCArchive Legacy

      • v0.15.8.1

    • QCArchive OpenFF

      • v0.50.0b13

      • currently retains everything from Legacy

      • will lose ML datasets at some point

    • QCArchive ML

      • v0.50.0b13

      • mostly only contains ML datasets

    • QCArchive Validation

      • v0.50.0b13

      • MolSSI internal projects

    • QCArchive Demo

      • test instance

  • compute resources statuses

  • call for new users

• New datasets

  • qca-dataset-submission:

    Github link macro
    link https://github.com/openforcefield/qca-dataset-submission

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

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

    • OpenFF Optimization Hypervalent Sulfurs (w/ ESPs)

    • OpenFF DNA

    • OpenFF Protein Fitting (Chapin Cavender)

  • spice-dataset:

    Github link macro
    link https://github.com/openmm/spice-dataset

    • SPICE v1.3 - awaiting openff-qcsubmit updates; will be prepared by David Dotson

    • SPICE v2.0 - in preparation:

      Github link macro
      link https://github.com/openmm/spice-dataset/issues/67

    • qca-dataset-submission-like automation on SPICE repo for handling execution?

• MolSSI QCArchive user group

  • user questions / issues / feature request

  • server instance statuses

    • QCArchive Legacy

      • v0.15.8.1

    • QCArchive OpenFF

      • v0.50.0b13

      • currently retains everything from Legacy

      • will lose ML datasets at some point

    • QCArchive ML

      • v0.50.0b13

      • mostly only contains ML datasets

    • QCArchive Validation

      • v0.50.0b13

      • MolSSI internal projects

    • QCArchive Demo

      • test instance

  • compute resources statuses

  • call for new users

• Resourcing updates from stakeholders

• QCFractal development

  • QCFractal v0.50.0 - imminent

    • milestone for completion?

    • milestone for follow-up release?

• Additional business

  • MolSSI QCArchive Working Group start date: 8/29

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