2025-04-23 JAC/LW check-in

Regular Check-in:

With the change in daylight savings and me being back in the US. Is there a day that 8am AEST (6pm EDT) would work?
- This time 6 pm EDT on Wednesdays works, possibly will switch to Tuesday depending on how FF Fitting meeting poll goes

TM Benchmark Dataset

SCS-MP3 didn’t work out on NRP. Pavan let me know that UCI has suitable resources but they do cost money.

• Need to put together estimate of how much it will cost

• Any blockers to SCS-MP2?

  • JC: MP3 wasn’t working, not enough memory

Chodera TM

Still running. I can see how many are complete/error/waiting but I don’t know the tag breakdown. I’ve tried to get the breakdown before and everything timed out. Is it worth making a ticket to give it another go?

• LW: If it takes less than 4 hours, I’d say give it a go. We can reassess after the Genentech meeting

Zenhub:

Added Tickets:

• #1407 Assess reference wavefunction methods

  • In the start of my vacation we discussed this briefly so I made a ticket for it. I had “submit small dataset” pulled back to “Current Iteration”

  • It seems like these changes should be reversed, where the method is changed to SCS-MP2

Epics:

• We have an empty epic “TMFF: Phase I dataset compute (MVP)“ this seems redundant to what we are doing in “initial dataset exploration”

  • We will leave this as is

Move to Current Iteration:

• Thoughts on adding #1149, #1106, and #419 to current iteration?

  • Done