2020-07-14 QCFractal User Group Meeting notes

Updates from MolSSI

• MolSSI site review went well

Manager maintenance

• Queue is empty while we work on automation. Remaining incompletes probably won’t be fixed by restarts.

• Working on lifecycle automation, validation, etc.

• Protein fragment dataset

  • JW – Could this be submitted soonish? It would be useful to push this through to see whether the outputs will also work in our fitting pipeline

  • DD – Yes, could do this in the next week or two

• Conda channel access

  • BP – We need to update the psi4 version with some recent changes

  • DD – Need to have access to MolSSI conda channel to pull this in

  • BP – I got access last week.

  • DD – Will update PR with a psi4 dev version

User questions

• HJ – ESP generation process? I was asked to compare Psi4’s grid generation and FCC grid definition

  • simple cubic lattice vs fcc lattice