Page Comparison

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04 Dec 2020

Participants

• David Dotson

• Pavan Behara

• Trevor Gokey

• Joshua Horton

• Ben Pritchard

Goals

• New advancements

  • Partial submission handling in QCSubmit:

    Github link macro
    link https://github.com/openforcefield/qcsubmit/pull/66

  • Local optimization debug script added:

    Github link macro
    link https://github.com/openforcefield/qcsubmit/pull/67

• New submissions

  • PB: Genentech OptimizationDataset (ready for review)

  • JH: (ANI, ANI1Cxx) (ready to submit when desired)

  • PA/JH: Protonation/tautomer state enumeration dataset (ready for review/ needs name update)

  • Hessians/wfn on CHO sandbox set

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