diff --git a/docker/Dockerfile b/docker/Dockerfile index 2a434c9f..f4b75301 100644 --- a/docker/Dockerfile +++ b/docker/Dockerfile @@ -21,8 +21,9 @@ ARG CUDA # Use bash to support string substitution. SHELL ["/bin/bash", "-o", "pipefail", "-c"] +ARG DEBIAN_FRONTEND=noninteractive RUN apt-get update --quiet \ - && DEBIAN_FRONTEND=noninteractive apt-get install --no-install-recommends --yes --quiet \ + && apt-get install --no-install-recommends --yes --quiet \ build-essential \ cmake \ cuda-command-line-tools-$(cut -f1,2 -d- <<< ${CUDA//./-}) \ @@ -36,11 +37,11 @@ RUN apt-get update --quiet \ && apt-get clean # Compile HHsuite from source. -RUN git clone --branch v3.3.0 https://github.com/soedinglab/hh-suite.git /tmp/hh-suite \ +RUN git clone --branch v3.3.0 --single-branch https://github.com/soedinglab/hh-suite.git /tmp/hh-suite \ && mkdir /tmp/hh-suite/build \ && pushd /tmp/hh-suite/build \ && cmake -DCMAKE_INSTALL_PREFIX=/opt/hhsuite .. \ - && make -j 4 && make install \ + && make --jobs 4 && make install \ && ln -s /opt/hhsuite/bin/* /usr/bin \ && popd \ && rm -rf /tmp/hh-suite @@ -51,12 +52,12 @@ RUN wget -q -P /tmp \ && bash /tmp/Miniconda3-latest-Linux-x86_64.sh -b -p /opt/conda \ && rm /tmp/Miniconda3-latest-Linux-x86_64.sh -# Install conda packages. +# Install Conda packages. ENV PATH="/opt/conda/bin:$PATH" ENV LD_LIBRARY_PATH="/opt/conda/lib:$LD_LIBRARY_PATH" -RUN conda install -qy conda==24.1.2 pip python=3.11 \ - && conda install -y -c nvidia cuda=${CUDA_VERSION} \ - && conda install -y -c conda-forge openmm=8.0.0 pdbfixer \ +RUN conda install --quiet --yes conda==24.11.1 pip python=3.11 \ + && conda install --quiet --yes --channel nvidia cuda=${CUDA_VERSION} \ + && conda install --quiet --yes --channel conda-forge openmm=8.0.0 pdbfixer \ && conda clean --all --force-pkgs-dirs --yes COPY . /app/alphafold diff --git a/notebooks/AlphaFold.ipynb b/notebooks/AlphaFold.ipynb index 353cf482..97f07428 100644 --- a/notebooks/AlphaFold.ipynb +++ b/notebooks/AlphaFold.ipynb @@ -109,7 +109,7 @@ "\n", " PATH=%env PATH\n", " %env PATH=/opt/conda/bin:{PATH}\n", - " %shell conda install -qy conda==24.1.2 \\\n", + " %shell conda install -qy conda==24.11.1 \\\n", " \u0026\u0026 conda install -qy -c conda-forge \\\n", " python=3.10 \\\n", " openmm=8.0.0 \\\n",