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Notes

Update from MolSSI

Infrastructure advances


Throughput status

OpenFF PEPCONF OptimizationDataset v1.0

  • 3723 → stuck for a few days → 3982 4010 (back to regular pace of around 40 or so calcs a day)

User questions/issues

  • PB: Just for information, there is a user question about weird energies with psi4, it seems to be a threading issue with in-core algorithm calculations,

    Github link macro
    linkhttps://github.com/openmm/spice-dataset/issues/60

    Github link macro
    linkhttps://github.com/psi4/psi4/issues/2279

Science needs

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