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Participants

Goals

  • Updates from MolSSI

    • deploying psi4 1.5, incompatibilities of qcelemental 0.24, qcengine 0.21 with qcfractal 0.15.7

  • Compute

    • QM workers on Lilac

    • QM workers on Newcastle

    • QM workers on TSCC

    • QM, ANI, XTB workers on PRP

  • New submissions

    • submission issues

    • dipeptide dataset

    • ML datasets for OpenMM

      • multi-molecule issues with QCElemental - psi4 bug

  • User questions/issues

  • Science support needs

    • new openff-qcsubmit release

  • Infrastructure needs / advances

    • psi4 on conda-forge

Discussion topics

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Presenter

Notes




Action items

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