Installing pyg-lib as a dependency for a docker image

[JavierSanchez-Utges]

Hi! I am trying to make a docker image for the infer_test_set.py program of GrASP (https://github.com/tiwarylab/GrASP/tree/main).

I am using the pytorch_env.yml the authors provide and the only bit failing is the pyg-lib installation via pip. Do you think you could help with this? It would be much appreciated. I think by choosing this base image I ensure the CUDA version is right, and later on I install python=3.9.1 and pytorch=1.13.0.

This is my dockerfile:

# Start with an NVIDIA CUDA base image
FROM --platform=linux/amd64 nvidia/cuda:11.7.1-base-ubuntu20.04

# Set the working directory in the container
WORKDIR /app

# Copy the current directory contents into the container at /app
COPY . /app

# Install system packages
RUN apt-get update && apt-get install -y git wget && rm -rf /var/lib/apt/lists/*

# Install Miniconda to manage environments
RUN wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O /miniconda.sh \
    && bash /miniconda.sh -b -p /miniconda \
    && rm /miniconda.sh
ENV PATH="/miniconda/bin:${PATH}"

# Copy your conda environment file into the container
COPY envs/pytorch_env.yml /app/envs/pytorch_env.yml

# Activate the environment and install pyg-lib with the specified wheel
RUN echo "source activate pytorch_env" > ~/.bashrc
ENV PATH /opt/conda/envs/your_env_name/bin:$PATH

RUN conda list

# Install pyg-lib with the specified PyTorch and CUDA version
#RUN pip install git+https://github.com/pyg-team/pyg-lib.git # also tried it like this

# Make RUN commands use the new environment
SHELL ["conda", "run", "-n", "pytorch_env", "/bin/bash", "-c"]

# Ensure the script is executable
RUN chmod +x infer_test_set.py

# Run the script
ENTRYPOINT ["conda", "run", "--no-capture-output", "-n", "pytorch_env", "python3", "infer_test_set.py"]

This is the error I get:

ERROR: Could not find a version that satisfies the requirement pyg-lib==0.1.0+pt113cu117 (from versions: none)
ERROR: No matching distribution found for pyg-lib==0.1.0+pt113cu117

[rusty1s]

Do you run this via pip install -f https://data.pyg.org/whl/torch-1.13.0+cu117.html?