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Participants

Goals

  • Updates from MolSSI

  • Compute

    • updated prod envs to use latest qcelemental, qcenegine, qcfractal

    • QM workers on Lilac

    • QM workers on Newcastle

    • QM, ANI, XTB workers on PRP

  • New submissions

    • dipeptide dataset

    • imposed electric field in QM - wavefunction not stored for optimizations

    • ML datasets for OpenMM

      • multi-molecule issues with QCElemental

  • User questions/issues

  • Science support needs

    • new openff-qcsubmit release

  • Infrastructure needs / advances

    • psi4 on conda-forge

Discussion topics

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