Bootstrap: docker
From: ai4s-cn-beijing.cr.volces.com/pytorch-mirror/pytorch:2.3.1-cuda12.1-cudnn8-devel


%environment
    # Define system variables to provide GPU access within the container.
    export LD_LIBRARY_PATH=/usr/local/cuda/lib64:$LD_LIBRARY_PATH

    # Define python path
    export PYTHON=/opt/conda/bin/python

%files
    # Copy algorithm-related files to a separate dir /algo.
    # Don't change the dir name.
    algorithms/Protenix /algo
    algorithms/base /algo/base

%post
    # Download algorithm source code
    cd /algo

    # from github
    # git clone https://github.com/bytedance/Protenix.git
    # cd ./Protenix
    # pip install -e .

    # from local source code
    cd ./Protenix
    # pip install -e . 
    pip install -e .
    
    # from pip
    # pip install protenix

%post
    # Make sure make_predictions.sh file is executable.
    chmod +x /algo/make_predictions.sh

# Run algorithm and convert outputs.
# Data is expected to be mounted into /algo/data dir.