anchor.diff:  ARG CUDA
   
   # Use bash to support string substitution.
  -SHELL ["/bin/bash", "-c"]
  +SHELL ["/bin/bash", "-o", "pipefail", "-c"]
   
  -RUN apt-get update && DEBIAN_FRONTEND=noninteractive apt-get install -y \
  +RUN apt-get update \ 
  +    && DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends -y \
           build-essential \
           cmake \
           cuda-command-line-tools-$(cut -f1,2 -d- <<< ${CUDA//./-}) \
  
positive.code:       cudatoolkit==${CUDA_VERSION} \
        pdbfixer \
        pip \
        python=3.7
  
  COPY . /app/alphafold
  RUN wget -q -P /app/alphafold/alphafold/common/ \
    https://git.scicore.unibas.ch/schwede/openstructure/-/raw/7102c63615b64735c4941278d92b554ec94415f8/modules/mol/alg/src/stereo_chemical_props.txt
  
  # Install pip packages.
  RUN pip3 install --upgrade pip \
      && pip3 install -r /app/alphafold/requirements.txt \
      && pip3 install --upgrade \
        jax==0.3.17 \
        jaxlib==0.3.15+cuda11.cudnn805 \
        -f https://storage.googleapis.com/jax-releases/jax_cuda_releases.html
  
negative.code:         kalign \
          tzdata \
          wget \
      && rm -rf /var/lib/apt/lists/* \
      && apt-get autoremove -y \
      && apt-get clean
  
  # Compile HHsuite from source.
  RUN git clone --branch v3.3.0 https://github.com/soedinglab/hh-suite.git /tmp/hh-suite \
  