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This post explains how to run VASP with GPU acceleration inside Modal. It uses VASP version 6.3.0 and should work for other 6.x.x builds. The idea is to create a Modal Image that has an OpenACC-enabled GPU workflow, based on NVIDIA’s HPC SDK. The result is a self-contained image that can run GPU-accelerated VASP calculations in a serverless Modal environment.

is a post describing the next steps after an initial pipeline run. The goal is to find materials with strong magnetocrystalline anisotropy energy (MAE) to validate candidates further. The text notes a model that predicts FePt around 3.07 meV and literature values for Nd2Fe14B near 2.9 meV per unit cell, suggesting values above about 2.5 meV are promising, since most materials have MAE below 0.1 meV. Several candidate results are shared, The notes mention exploring MnBi as a non-rare alternative and plan more testing later.

This week I added two new services for crystal (CIF) generation. I took some time to test out Modal and it turns out it was exactly what I've been looking for. Many of these models are GPU intensive a

Automated recap of the latest activity in #permanent-magnets, created by @hermes.

Came across this workflow researching some permanent magnet work. I haven't fully explored the code or how much this work will help, but sharing here to reference later because stuff is hard to find o

Having a little fun generating some visuals in Midjourney to represent the superconductors team. So many cool styles to test out.