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ketatam / DiffDock-PP

Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)
https://arxiv.org/abs/2304.03889
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Difficulty installing torch-cluster #31

Open michaelhla opened 2 months ago

michaelhla commented 2 months ago

Goiing through the readme for setup, failing on this command: 

# install compatible pytorch geometric in this order WITH versions
pip install --no-cache-dir  torch-scatter==2.0.9 torch-sparse==0.6.15 torch-cluster torch-spline-conv torch-geometric -f https://data.pyg.org/whl/torch-1.13.0+cu116.html

Failing with this error: 

      In file included from csrc/cuda/fps_cuda.cu:3:
      /root/miniconda3/envs/diffdock_pp/lib/python3.10/site-packages/torch/include/ATen/cuda/CUDAContext.h:10:10: fatal error: cusolverDn.h: No such file or directory
         10 | #include <cusolverDn.h>
            |          ^~~~~~~~~~~~~~
      compilation terminated.
      error: command '/root/miniconda3/envs/diffdock_pp/bin/nvcc' failed with exit code 1
      [end of output]

  note: This error originates from a subprocess, and is likely not a problem with pip.
  ERROR: Failed building wheel for torch-cluster
  Running setup.py clean for torch-cluster
Failed to build torch-cluster
ERROR: ERROR: Failed to build installable wheels for some pyproject.toml based projects (torch-cluster)

Tried different gpu's, installing cusolver directly, different pytorch versions, etc. Going to try installing torch-cluster separately with newer version

michaelhla commented 2 months ago

tried using a set up container on runpod for pytorch 1.13.0 (avoiding the conda env altogether), still stalls. Also tried installing newer torch cluster but still stalling. May work better with another cloud provider/gpu. Does anyone have any recommendations?

onlyonewater commented 2 months ago

download the packages to your local computer and then use pip install xxxxx.whl to install them