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Participants

Goals

  • Updates from MolSSI

    • how fast is storage filling from wavefunction-storing single-point sets?

  • Compute

    • high memory/storage requirements of pubchem sets

    • QM workers on Lilac

    • XTB workers on Newcastle

    • QM workers on TSCC

    • QM workers on UCI

    • QM workers on PRP

  • New submissions

    • submission issues with OpenMM datasets - Gateway Timeouts

      • update on behavior and workaround

    • dipeptide dataset

      • v1.1

  • User questions/issues

  • Science support needs

  • Infrastructure needs / advances

    • psi4 on conda-forge

Discussion topics

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Presenter

Notes




Action items

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Decisions

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