2021-12-03 QCA Submission meeting notes

Participants

• Ben Pritchard

• Joshua Horton

• Jeffrey Wagner

• Chapin Cavender

• Pavan Behara

Goals

• Updates from MolSSI

  • deploying psi4 1.5, incompatibilities of qcelemental 0.24, qcengine 0.21 with qcfractal 0.15.7

• Compute

  • QM workers on Lilac

  • QM workers on Newcastle

  • QM workers on TSCC

  • QM, ANI, XTB workers on PRP

    • need to expand XTB, increase memory of workers?zoo

• New submissions

  • submission issues

  • dipeptide dataset

    • brand_raw errors on PRP

  • ML datasets for OpenMM

    • multi-molecule issues with QCElemental - psi4 bug

• User questions/issues

• Science support needs

  • new openff-qcsubmit release

• Infrastructure needs / advances

  • psi4 on conda-forge

Discussion topics

Action items

Decisions