binder-design/RFdifusion.def at main · jane-archerin/binder-design · GitHub

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Bootstrap: docker
From: nvcr.io/nvidia/cuda:11.6.2-cudnn8-runtime-ubuntu20.04

%post
    set -e  # Exit on any error
    export DEBIAN_FRONTEND=noninteractive

    echo "### Updating package lists and enabling repositories..."
    apt-get -q update
    apt-get install -q -y software-properties-common
    add-apt-repository universe
    add-apt-repository restricted
    add-apt-repository ppa:deadsnakes/ppa
    apt-get -q update

    echo "### Installing dependencies..."
    apt-get install --no-install-recommends -y \
        nano \
        wget \
        git \
        python3.9 \
        python3.9-venv \
        python3.9-distutils \
        python3-pip

    echo "### Upgrading pip..."
    python3.9 -m ensurepip
    python3.9 -m pip install -q -U --no-cache-dir pip

    echo "### Installing NumPy..."
    python3.9 -m pip install -q --no-cache-dir "numpy<2.0"

    echo "### Installing Python dependencies..."
    python3.9 -m pip install -q --no-cache-dir \
        dgl==1.0.2+cu116 -f https://data.dgl.ai/wheels/cu116/repo.html \
        torch==1.12.1+cu116 --extra-index-url https://download.pytorch.org/whl/cu116 \
        e3nn==0.3.3 \
        wandb==0.12.0 \
        pynvml==11.0.0 \
        git+https://github.com/NVIDIA/dllogger#egg=dllogger \
        decorator==5.1.0 \
        hydra-core==1.3.2 \
        pyrsistent==0.19.3

    echo "### Installing RFdiffusion and SE3Transformer..."
    python3.9 -m pip install --no-cache-dir /app/RFdiffusion/env/SE3Transformer
    python3.9 -m pip install --no-cache-dir /app/RFdiffusion --no-deps

    echo "### Cleaning up..."
    apt-get autoremove -y && apt-get clean && rm -rf /var/lib/apt/lists/*

    echo "### Post section completed successfully!"

%files
    # Copy the RFdiffusion source files into the container
    RFdiffusion /app/RFdiffusion

%environment
    # Set environment variables
    export DGLBACKEND="pytorch"
    export PATH="/usr/bin:$PATH"

%runscript
    # Default behavior when the container runs
    exec python3.9 /app/RFdiffusion/scripts/run_inference.py "$@"