RoseTTAFold-All-Atom.def

Bootstrap: docker
From: nvidia/cuda:12.6.0-base-rockylinux9

%labels
    Author j.caley@unsw.edu.au
    Version 0.2.3

%post
    dnf update -y && dnf install -y wget git

    wget "https://github.com/conda-forge/miniforge/releases/latest/download/Miniforge3-Linux-x86_64.sh"
    bash Miniforge3-Linux-x86_64.sh -b -p /opt/miniforge
    rm Miniforge3-Linux-x86_64.sh
    export PATH="/opt/miniforge/bin:$PATH"
    mamba init

    git clone --single-branch --depth 1 https://github.com/Australian-Structural-Biology-Computing/RoseTTAFold-All-Atom.git /app/RoseTTAFold-All-Atom
    cd /app/RoseTTAFold-All-Atom
    mamba env create -f environment.yaml

    mamba run -n RFAA \
        'python rf2aa/SE3Transformer/setup.py install && \
        bash install_dependencies.sh' 

    wget https://ftp.ncbi.nlm.nih.gov/blast/executables/legacy.NOTSUPPORTED/2.2.26/blast-2.2.26-x64-linux.tar.gz
    mkdir -p blast-2.2.26
    tar -xf blast-2.2.26-x64-linux.tar.gz -C blast-2.2.26
    cp -r blast-2.2.26/blast-2.2.26/ blast-2.2.26_bk
    rm -r blast-2.2.26
    mv blast-2.2.26_bk/ blast-2.2.26

    apt autoremove -y && apt remove --purge -y wget git && apt clean -y
    rm -rf /var/lib/apt/lists/* /root/.cache *.tar.gz
    mamba clean --all --force-pkgs-dirs -y
    chmod 755 input_prep/make_ss.sh

%environment
    export PYTHONPATH="/app/RoseTTAFold-All-Atom:$PYTHONPATH"
    export PATH="/opt/miniforge/bin:/app/RoseTTAFold-All-Atom:$PATH"
    export DGLBACKEND="pytorch"

%runscript
    mamba run --name RFAA python -m rf2aa.run_inference --config-name "$@"