gpu4pyscf

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In pure CPU version, I can use mf.cycles to get the number of SCF iterations. I can also use mf.callback after each scf iteration (https://github.com/pyscf/pyscf.github.io/blob/master/examples/scf/24-callback.py). But neither work in GPU...

zheliu17

Choose which GPU to use on a multi-GPU system

5

When you import `gpu4pyscf`, it creates CUDA streams on all visible CUDA devices. https://github.com/pyscf/gpu4pyscf/blob/f805329f11dcda25c27e1eedbb1bbb1890e45327/gpu4pyscf/__config__.py#L20-L23 There are cases where this is undesirable, for example when a multiple copies of a program...

tvogels

[Bug] Runtime errors with almost all the examples with CUDA 12.6

1

Almost all the examples fail with the following error with CUDA 12.6. I haven't really tested any other versions other than 12.2. With CUDA 12.2, everything is fine. Appreciate any...

abagusetty