opensuse

FROM opensuse/tumbleweed:latest

ARG PYTHON=python3.13
ARG MPI=openmpi4

RUN zypper dup -y \
    && zypper install -y \
        ${MPI}-devel \
        boost-devel \
        ccache \
        cmake \
        fftw3-devel \
        gcc-c++ \
        git \
        gromacs \
        gromacs-devel \
        hdf5-${MPI}-devel \
        libboost_filesystem-devel \
        libboost_mpi-devel \
        libboost_numpy3-devel \
        libboost_python3-devel \
        libboost_serialization-devel \
        libboost_system-devel \
        libboost_test-devel \
        libomp-devel \
        llvm-clang \
        python3-devel \
        python3-h5py-${MPI} \
        python3-mpi4py-devel \
        python3-pip \
        python3-virtualenv \
        shadow \
        sudo \
        zlib-devel \
    && zypper clean

RUN pip3 install  --break-system-packages git+https://github.com/pdebuyl/pyh5md
RUN groupadd -r wheel
RUN useradd -m -G wheel -u 1001 -U espressopp
RUN echo '%wheel ALL=(ALL) NOPASSWD:ALL' >> /etc/sudoers
USER espressopp
ENV PATH=/usr/lib64/ccache:/usr/lib64/mpi/gcc/${MPI}/bin${PATH:+:}${PATH}
ENV LD_LIBRARY_PATH=/usr/lib64/mpi/gcc/${MPI}/lib64${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}
RUN XPYTHON=$(basename $(readlink -f /usr/bin/python3)); if [[ ${XPYTHON} != ${PYTHON} ]]; then echo "PYTHON default needs update (is currently ${PYTHON}, but found ${XPYTHON})"; exit 1; fi
ENV PYTHONPATH=/usr/lib64/mpi/gcc/${MPI}/lib64/${PYTHON}/site-packages${PYTHONPATH:+:}${PYTHONPATH}
# workaround for bug in openSUSE package, also remove zlib-devel above when fixed!
ENV HDF5_USE_SHLIB=yes
WORKDIR /home/espressopp

# workaround network detection interface in OpenMPI
ENV OMPI_MCA_btl=vader,self
ENV OMPI_MCA_mtl=^ofi