Xiaojie Wu

@Svennemans Thanks for the feedback. The instruction and dockerfile were not updated after the compilation changes. They are updated now in the master branch. BTW, if you find adding any...

@Svennemans For the first issue, you would need `nvidia-docker run ...` instead of `docker`. For the second issue, the compiled libraries in docker generally does not work in a different...

@Svennemans The binary packages are built in manylinux environment. You can find the dockerfile and build script here. https://github.com/pyscf/gpu4pyscf/tree/master/dockerfiles/manylinux And you will also need to build cuda libxc. cuda libxc...

I guess you also compiled the latest pyscf. The master branch in github introduced [some incompatibility ](https://github.com/pyscf/pyscf/pull/2078)with gpu4pyscf. You can either `pip install pyscf==2.5.0 --upgrade --force-reinstall` or use any older...

@Svennemans Thank you for bringing up the issue and testing the code. Some modules of the code are using the new APIs introduced in CuPy v13.0. Switching to CuPy v12.3...

@Svennemans just remove `prune_118` in install_cuda.sh The image is available in docker.io (wxj6000/manylinux2014:cuda118)

@ORCAaAaA-ui How do you assign QM calculations to separate GPUs? Can you share the script here for diagnosing?

@ORCAaAaA-ui There are at least two ways to select individual GPU. 1) Use docker. You can specify which GPU is visible when you run `docker run`. 2) Use CuPy. https://docs.cupy.dev/en/stable/reference/generated/cupy.cuda.Device.html...

The checkpoint file is supported with PR https://github.com/pyscf/gpu4pyscf/pull/203 The feature is available since v1.0.2

Good question! I believe there are several in-house implementations of CCSD(T) in different groups. But as far as I know, they either are designed for specific problems or have low...