fedora

ARG TAG=latest
FROM registry.fedoraproject.org/fedora:${TAG}

ARG PYTHON=python3.12
ARG INTEL
ARG MPI=openmpi

RUN ( dnf -y update || dnf -y update ) \
    && dnf -y install \
        ${MPI}-devel \
        atlas \
        autoconf \
        automake \
        boost-${MPI}-devel \
        boost-devel \
        boost-python3-devel \
        ccache \
        clang \
        cmake \
        compiler-rt \
        doxygen \
        environment-modules \
        fftw-${MPI}-devel \
        fftw-devel \
        findutils \
        gcc-c++ \
        ghostscript \
        git \
        graphviz \
        gromacs \
        gromacs-devel \
        gsl-devel \
        hdf5-${MPI}-devel \
        hpx-${MPI}-devel \
        hwloc-devel \
        latexmk \
        liblzf \
        libtool \
        llvm \
        lmfit-devel \
        make \
        ocl-icd-devel \
        python-devel \
        python-h5py-${MPI} \
        python-matplotlib \
        python-nose \
        python-numpy \
        python-pip \
        python-six \
        python-sphinx \
        python3-coverage \
        python3-mpi4py-${MPI} \
        Random123-devel \
        sudo \
        texlive-amsfonts \
        texlive-amsmath \
        texlive-babel \
        texlive-babel-english \
        texlive-capt-of \
        texlive-cm \
        texlive-cmap \
        texlive-courier \
        texlive-dvips \
        texlive-ec \
        texlive-fancyhdr \
        texlive-fancyvrb \
        texlive-fncychap \
        texlive-fncychap \
        texlive-framed \
        texlive-gsftopk \
        texlive-helvetic \
        texlive-hyphen-base \
        texlive-latex-bin \
        texlive-makeindex \
        texlive-needspace \
        texlive-oberdiek \
        texlive-parskip \
        texlive-psnfss \
        texlive-tabulary \
        texlive-tex-gyre \
        texlive-times \
        texlive-titlesec \
        texlive-ucs \
        texlive-upquote \
        texlive-varwidth \
        texlive-wrapfig \
        wget \
    && dnf clean all

RUN if [ "${INTEL}" = "yes" ]; then \
  printf "[oneAPI]\nname=Intel oneAPI\nbaseurl=https://yum.repos.intel.com/oneapi\nenabled=1\ngpgcheck=1\nrepo_gpgcheck=1\ngpgkey=https://yum.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB" > /etc/yum.repos.d/intel-oneapi.repo && \
  ( dnf -y update || dnf -y update ) && \
  dnf -y install intel-oneapi-compiler-dpcpp-cpp intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic intel-oneapi-mkl-devel && \
  dnf clean all; \
fi


RUN pip3 install pyh5md
RUN useradd -m -G wheel -u 1001 espressopp
RUN echo '%wheel ALL=(ALL) NOPASSWD:ALL' >> /etc/sudoers
USER espressopp
ENV PATH=/usr/lib64/ccache:${PATH}${PATH:+:}/usr/lib64/${MPI}/bin/
ENV LD_LIBRARY_PATH=/usr/lib64/${MPI}/lib${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}
ENV PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/linux/bin:/opt/intel/oneapi/compiler/latest/linux/bin/intel64}${PATH:+:}${PATH}
ENV LD_LIBRARY_PATH=${INTEL:+/opt/intel/oneapi/compiler/latest/linux/compiler/lib/intel64:/opt/intel/oneapi/mkl/latest/lib/intel64}${LD_LIBRARY_PATH:+:}${LD_LIBRARY_PATH}
ENV PYTHONPATH=/usr/lib64/${PYTHON}/site-packages/${MPI}${PYTHONPATH:+:}${PYTHONPATH}
WORKDIR /home/espressopp

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

RUN git clone --recursive https://github.com/scafacos/scafacos.git && \
  cd scafacos && \
  { ./bootstrap || true; } && \
  ./configure --prefix=/usr --disable-fcs-fortran --enable-fcs-solvers=direct,ewald,p3m,wolf --enable-shared --disable-static --with-fftw3-includedir=/usr/include/${MPI}-x86_64/ --with-fftw3-libdir=/usr/lib64/${MPI}/lib && \
  make && \
  sudo make install