Aygul

Consider creating a spack package.

2

Hi, It would be practical to have a Spack package ([https://github.com/spack/spack/](https://github.com/spack/spack/)) to ease compilation and deployment of Arcane. Is it something you would consider ?

Slow performance on MI250 GPU on a 468180 atoms simulation

3

After doing a naive profiling of the case on a GPU system similar to the OLCF Frontier, I observed that one kernel was particularly slow:   The kernel in...

Why is libcublas.so.12 (a CUDA library) required, even though I installed the ROCm version of PyTorch for AMD GPUs?

3

I ran the following commands to install boltz2 with python/3.11.7: ``` python3 -m venv boltz2 source boltz2/bin/activate pip3 install torch==2.6.0 torchvision torchaudio --index-url https://download.pytorch.org/whl/rocm6.2.4 pip3 install boltz --index-url https://pypi.org/simple ```...