Page Comparison

Participants

Goals

• Updates from MolSSI

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

• Compute

  • QM workers on Lilac

  • XTB workers on Newcastle

  • QM workers on TSCC

  • QM workers on UCI

  • QM, ANI, XTB 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

Action items

Decisions