singularity.def

Bootstrap: docker
From: rockylinux:9

%help
    This container contains Palace compiled with all dependencies.
    `singularity run palace.sif <ARGS...>` is equivalent to `palace <ARGS...>`.

%labels
    org.opencontainers.image.title Palace
    org.opencontainers.image.source https://github.com/awslabs/palace
    org.opencontainers.image.vendor AWS Labs
    org.opencontainers.image.base.name docker.io/library/rockylinux:9

%environment
    if [[ -d /usr/lib64/mpich ]]; then
        export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/lib64/mpich/lib"
        export PATH="$PATH:/usr/lib64/mpich/bin"
    fi
    export PATH="$PATH:/opt/palace/bin"

%runscript
    exec palace "$@"

%setup
    # When building the container, bind the Palace source directory to /opt/palace-src with
    # `singularity build --bind <SOURCE_DIR>:/opt/palace-src`.
    mkdir $SINGULARITY_ROOTFS/opt/palace-src

%post -c /bin/bash
    # CPU architecture for compilation, see https://gcc.gnu.org/onlinedocs/gcc/x86-Options.html
    export MARCH="native"
    export OPT_FLAGS="-O3 -ffp-contract=fast -funroll-loops -march=$MARCH"

    # Install dependencies
    dnf install -y dnf-plugins-core && dnf config-manager --enable crb
    dnf install -y epel-release
    dnf update -y
    dnf groupinstall -y "Development Tools"
    dnf install -y curl-minimal gcc-gfortran git libunwind-devel openblas-devel \
                   pkg-config python3 wget zlib

    # Install CMake (STRUMPACK requires >= 3.21)
    CMAKE_VERSION=3.31.0
    wget https://github.com/Kitware/CMake/releases/download/v$CMAKE_VERSION/cmake-$CMAKE_VERSION-linux-$(uname -m).sh
    /bin/bash cmake-$CMAKE_VERSION-* --skip-license --prefix=/usr
    rm -rf cmake-*

    # Install MPICH
    # If the environment variable `MPICH4` is defined, MPICH v4.0 will be compiled from
    # source. This may be passed to singularity using `singularity build --env MPICH4=1`.
    if [[ -v MPICH4 ]]; then
        MPICH_VERSION=4.0.2
        wget http://www.mpich.org/static/downloads/$MPICH_VERSION/mpich-$MPICH_VERSION.tar.gz
        tar -xzf mpich-$MPICH_VERSION.tar.gz && cd mpich-$MPICH_VERSION
        ./configure --enable-fast=all,O3 --prefix=/usr FFLAGS="-std=legacy" FCFLAGS="-std=legacy"
        make -j"$(nproc)"
        make install
        ldconfig
        cd .. && rm -rf mpich-*
    else
        dnf -y install mpich-devel
        export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/usr/lib64/mpich/lib"
        export PATH="$PATH:/usr/lib64/mpich/bin"
    fi

    # Show compiler information
    mpicc -v
    mpif90 -v

    # Build and install Palace
    if [[ -z "$(ls -A /opt/palace-src)" ]]; then
        git clone https://github.com/awslabs/palace.git /opt/palace-src
    fi
    mkdir /opt/palace-build && cd /opt/palace-build
    cmake /opt/palace-src \
        -DCMAKE_INSTALL_PREFIX=/opt/palace \
        -DCMAKE_CXX_COMPILER=g++ \
        -DCMAKE_CXX_FLAGS="$OPT_FLAGS" \
        -DCMAKE_C_COMPILER=gcc \
        -DCMAKE_C_FLAGS="$OPT_FLAGS" \
        -DCMAKE_Fortran_COMPILER=gfortran \
        -DCMAKE_Fortran_FLAGS="$OPT_FLAGS" \
        -DBUILD_SHARED_LIBS:BOOL=ON \
        -DPALACE_WITH_64BIT_INT:BOOL=OFF \
        -DPALACE_WITH_OPENMP:BOOL=ON \
        -DPALACE_WITH_CUDA:BOOL=OFF \
        -DPALACE_WITH_HIP:BOOL=OFF \
        -DPALACE_WITH_SUPERLU:BOOL=ON \
        -DPALACE_WITH_STRUMPACK:BOOL=ON \
        -DPALACE_WITH_MUMPS:BOOL=ON \
        -DPALACE_WITH_SLEPC:BOOL=ON \
        -DPALACE_WITH_ARPACK:BOOL=ON \
        -DPALACE_WITH_LIBXSMM:BOOL=ON \
        -DPALACE_WITH_MAGMA:BOOL=ON \
        -DPALACE_WITH_GSLIB:BOOL=ON
    make -j"$(nproc)"
    cd .. && rm -rf palace-build