General updates | JW – Recharge update isn’t critical for graph charges - LW is loading biopolymer ESPs from QCArchive, which doesn’t need PDB loading JW – GPU request made us realize that we haven’t updated petty spending policy. So we updated it, got governing board to ratify new version. I put in for approval for $500 GPU purchase - that’s max that lead team can approve. Is that sufficient? Can get higher limit if needed, just have to bring it up with governing board. MT – Looks like GPU prices are changing a lot - I’ll check out what this looks like. I have a personal 2060 but think that it would be better not to be using personal equipment for this. JW will let MT know if we get approval from KCJ and what the reimbursement process is MT will let JW know if he needs a higher cap than $500
JW – Working on reproducing Arjun’s install/running issues. I might separate this into a quick FAQ update, since I’m having trouble reproducing the installation issues. MT – I’d recommend not trying to support “adding psi4 to an env after it’s been built” - This is super complicated. I’d recommend telling people to install from yaml. JW – I may instead remove the “adding psi4 to an existing env” instructions, and only let people CREATE bespokefit environments with psi4. MT – That’s a good idea. We should keep in mind that psi4 will always be really hard to include, and that will change with time, so starting to recommend yamls will be the best long-term solution if this gets more complex in the future.
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