Marcus D. Hanwell
Marcus D. Hanwell
Would these be vectors, or what exact form is the term expected to take? I would guess a three component vector at each atom, but wanted to clarify.
I was going to get this in here, but got distracted by switching to a more modern JSON library. I think what we do here/in QC JSON will hopefully share...
I have working code now, and will get the examples uploaded soon.
> 1. Do you figure out basis function extents and localize computations of MO's? Or do you do non-sparse computations? We do not, but I have thought about the best...
> The cuco fix was placed ToT. Unfortunately this branch includes some breaking changes for rapids (which have already been addressed for the 24.08 release). > > I can provide...
This needs the addition of bandit to the whitelist as noted in slack.
Bandit should be allowed to run now if you want to retry it.
/ok to test
/ok to test
/ok to test