2023-02-21 QC Meeting notes

Updates from MolSSI

• BP – Good news – We got funding for the new server from VT. I’m working with people here to get it ordered and built. So any upgrade for the next version will wait for that, probably 4-5 months.Also fixed letsencrypt and the SSL certificate.

  • JW: Thank you for handling that, I noticed it in some CI failures.

• JW – That’s awesome, sounds like there’s a bit more runway for us to get our own stood up for our big datasets.
  
  
  
  

Infrastructure advances

• PB – MT opened an issue on qcsubmit to suggest that we bump psi4 to 1.7. It doesn’t seem necessary, but this shouldn’t be a problem.

  • DD – We should be ok to upgrade.

  • BP – I might engage these people from Valence Discovery who are responding on the issue.

  • JW - I would go with Matt’s suggestion to upgrade

  • DD – Thjis should be fine to do

• JW – Also it looks like LBurns (https://github.com/psi4/psi4/issues/2300#event-8557535711) is working on getting psi4 to conda forge. Looks like she has a strategy to get around libint2 restrictions.

  • DD – This is great news.

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Throughput status

• OpenFF Protein Capped 3-mer Omega v1.0

  • From 0 to 3392 opts, 4/26 TDs complete

  • DD – This was held up by worker deployment initially, then SSL certificate stuff, but now it should be humming along.

User issues/questions

• DD: JC and DLM are handling a grant submission for openff infra to host our own data.

  • JW: Yeah, I think our inputs so far are good enough for them to proceed.

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