Page Comparison

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• Ben Pritchard

• Chapin Cavender

• Pavan Behara

• Joshua Horton

• David Dotson

• Jeffrey Wagner

• Willa Wang

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

  • submission issues

  • 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

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