Skala community edition update: GPU4PySCF support is in ✅

That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF).

Install docs are in the repo README: github.com/microsoft/sk...

#DFT #PySCF #GPU #GPU4PySCF #CompChem

This week I will be in Lausanne for Psi-K. Any bluesky tweeps around? 😄

Come join our wonderful team!

Interested in our mission to make DFT more accurate and push what’s possible in quantum chemistry? Do you want to directly contribute? We're hiring a senior software engineer and a senior researcher:

jobs.careers.microsoft.com/global/en/jo...

jobs.careers.microsoft.com/global/en/jo...

🚀 After two+ years of intense research, we’re thrilled to introduce Skala — a scalable deep learning density functional that hits chemical accuracy on atomization energies and matches hybrid-level accuracy on main group chemistry — all at the cost of semi-local DFT ⚛️🔥🧪🧬

Look Around You is still one of my favourite comedy bits.

Watch the pilot on Calcium and see if we share the same humor: youtu.be/FBaVwwuErmU

Just received word that Boltzmann is still trapped in the coffee corner.

I'm curious to know if anybody has done a comparison of the performance of torch.autograd and torch.func regarding speed, memory usage and so on. I like torch.func a lot, but it won't be so easy to convince others without showing (at least) equivalence.