Hi all, bringing to your attention batch_nl, a portable neighbour list that can perform a single-op calculation on a batch of structures. While it is not as fast as NVIDIA's neighbourlist, it can be a good fallback option for AMD, TPU, or Intel devices. You can expect an order-of-magnitude difference over the current default.
https://github.com/venkatkapil24/batch_nl

Hi all, bringing to your attention
batch_nl, a portable neighbour list that can perform a single-op calculation on a batch of structures. While it is not as fast as NVIDIA's neighbourlist, it can be a good fallback option for AMD, TPU, or Intel devices. You can expect an order-of-magnitude difference over the current default.https://github.com/venkatkapil24/batch_nl