ubuntu

ARG TAG=latest
FROM ubuntu:${TAG}

ARG MPI=openmpi

ENV DEBIAN_FRONTEND=noninteractive
RUN apt-get update
RUN apt-get upgrade -y && \
    if [ "${MPI}" = mpich ]; then \
      apt-get install -y libmpich-dev; \
    elif [ "${MPI}" = openmpi ]; then \
      apt-get install -y openmpi-bin; \
    fi
RUN apt-get install -y \
    build-essential \
    libboost-all-dev \
    libfftw3-dev \
    libgromacs-dev \
    libhdf5-${MPI}-dev \
    git \
    cmake \
    wget \
    ipython3 \
    clang \
    libomp-dev \
    llvm \
    ccache \
    doxygen \
    sphinx-common \
    python3-dev \
    python3-h5py-mpi \
    python3-matplotlib \
    python3-mpi4py \
    python3-numpy \
    python3-pip \
    python3-venv \
    graphviz \
    texlive-latex-base \
    texlive-latex-extra \
    texlive-latex-recommended \
    ghostscript \
    clang-format \
    curl \
    latexmk \
    hdf5-tools \
    sudo
RUN apt-get purge --autoremove -y
RUN rm -rf /var/lib/apt/lists/*

RUN . /etc/os-release && if [ "${VERSION_ID}" = "22.04" ]; then \
  pip3 install pyh5md; \
else \
  pip3 install --break-system-packages pyh5md; \
fi
RUN useradd -m -G sudo -u 1001 espressopp
RUN echo '%sudo ALL=(ALL) NOPASSWD:ALL' >> /etc/sudoers
USER espressopp
ENV PATH=/usr/lib/ccache:${PATH}${PATH:+:}
ENV H5PY_ALWAYS_USE_MPI=ON
WORKDIR /home/espressopp