buildenv/ubuntu at master · votca/buildenv · GitHub

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ARG TAG=latest
FROM ubuntu:${TAG}

ARG GMX_BRANCH
ARG GMX_DOUBLE
ARG INTEL

ENV DEBIAN_FRONTEND=noninteractive
RUN apt-get update && \
    apt-get upgrade -y && \
    apt-get install -y \
       make cmake valgrind git g++ libexpat-dev libfftw3-dev libboost-program-options-dev libboost-filesystem-dev libboost-regex-dev libboost-timer-dev libboost-test-dev \
       ccache python3-numpy doxygen vim clang llvm python3-pip python3-lxml \
       wget libhdf5-dev graphviz pkg-config libeigen3-dev libxc-dev sudo curl clang-tidy ninja-build libclang-dev llvm-dev libomp-dev \
       clang-format software-properties-common zstd libint2-dev libecpint-dev python3-rdkit python3-h5py python3-pytest pybind11-dev python3-xmltodict ase && \
    apt-get purge --autoremove -y && \
    apt-get clean

# install ubuntu's gromacs
RUN . /etc/os-release && if [ -z "${GMX_BRANCH}" ]; then \
  apt-get update && \
  if [ "${VERSION_ID}" = "22.04" ]; then \
    apt-get install -y libgromacs-dev gromacs-mpi && \
    ln -s ../gromacs/cmake/gromacs /usr/share/cmake/gromacs; \
  else \
    apt-get install -y libgromacs-dev gromacs; \
  fi && \
  apt-get purge --autoremove -y && \
  apt-get clean; \
fi

RUN if [ "${INTEL}" = "yes" ]; then \
  wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null && \
  echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list && \
  apt-get update && \
  apt-get install -y intel-oneapi-compiler-dpcpp-cpp intel-oneapi-mkl-devel && \
  apt-get purge --autoremove -y && \
  apt-get clean; \
fi

RUN useradd -m -G sudo -u 1001 votca
RUN echo '%sudo ALL=(ALL) NOPASSWD:ALL' >> /etc/sudoers
USER votca
ENV PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/bin}${PATH:+:}${PATH}
ENV LD_LIBRARY_PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/lib:/opt/intel/oneapi/mkl/latest/lib}${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}
ENV CMAKE_PREFIX_PATH=${INTEL:+/opt/intel/oneapi/mkl/latest/lib/cmake:}${CMAKE_PREFIX_PATH}
ENV CCACHE_MAXSIZE=250M
WORKDIR /home/votca

# build certain gromacs version as user
RUN if [ -n "${GMX_BRANCH}" ] && [ "${GMX_BRANCH}" != "none" ]; then \
  git clone --depth 1 -b "${GMX_BRANCH}" https://gitlab.com/gromacs/gromacs.git && \
  gmx_cmake_opts="-DGMX_INSTALL_LEGACY_API=ON"; \
  if [ "$(uname -m)" = "x86_64" ]; then \
    gmx_cmake_opts+=" -DGMX_SIMD=SSE2"; \
  fi && \
  cmake -GNinja -S gromacs -B gromacs/build -DCMAKE_INSTALL_PREFIX=/usr -DGMX_DOUBLE=${GMX_DOUBLE} ${gmx_cmake_opts} && \
  cmake --build gromacs/build && \
  sudo cmake --install gromacs/build; \
fi