Svennemans

@wxj6000 Thanks, the good news is that with the new dockerfile and compile steps, it does indeed compile. The new instructions do not create the necessary wheels to "pip install"...

@wxj6000 I'm curious then, how did you compile the binary packages that one can install without compiling?

Thanks for the suggestions @wxj6000 and @sef43 , I'll try those for sure. Meanwhile, I've installed cuda toolkit and now the import statements are working fine for my compiled code....

OK, `pip install pyscf==2.5.0 --upgrade --force-reinstall` fixed the TypeError. Thanks. After that I got a CudaError, but I was expecting that as I indeed have a Compute 6.1 card (GTX1080Ti)...

So I recompiled the cuda v12 code again with gpu4pyscf v0.7.5. Running the example once again the previous CudaError was gone, but now I get this - which explicitly mentions...

@wxj6000 FYI I get the exact same catastrophic error when running the binary downloads - both v12 and v11. ``` std/barrier(16): catastrophic error: #error directive: "CUDA synchronization primitives are only...

@wxj6000 this might give an idea on what is wrong as of cupy v13: [https://github.com/cupy/cupy/issues/8184](https://github.com/cupy/cupy/issues/8184)

Success!! I have downgraded cupy-cuda to v12.3.0 and then it runs fine. Tested with my compiled code of gpu4pyscf (v12), and with both binary downloads (gpu4pyscf-cuda12x / gpu4pyscf-cuda11x) Suggestion: change...

@wxj6000 when trying to build wheels using docker images, failure on build_dockers.sh: ``` 737.6 ./install_cuda.sh: line 149: prune_118: command not found ------ Dockerfile:31 -------------------- 29 | ARG BASE_CUDA_VERSION=11.8 30 |...