quack.def

Bootstrap: docker
From: ubuntu:22.04

%labels
    Author abd.ammar.phys@gmail.com

%help
    Container for running QuAcK

%environment
    export LANG="C"
    export LANGUAGE=$LANG
    export LC_ALL=$LANG
    #export OMP_NUM_THREADS=1

%setup
    mkdir -p ${APPTAINER_ROOTFS}/opt/install
    cp env.rc  ${APPTAINER_ROOTFS}/opt/
    cp quack.def             \
        install_compilers.sh \
        install_pyscf.sh     \
        install_quack.sh     \
        cleanup_compilers.sh \
        setup_image.sh       \
        ${APPTAINER_ROOTFS}/opt/install

%post
    ARCH=$(uname -i)

    cd /opt/install
    ./setup_image.sh

    apt update && apt install -y --no-install-recommends

    ./install_compilers.sh
    ./install_pyscf.sh
    ./install_quack.sh
    ./cleanup_compilers.sh

    apt clean && rm -rf /var/lib/apt/lists/*

%runscript
    #!/bin/bash
    . /opt/env.rc
    cd /opt/QuAcK
    exec "$@"

%test
    ls /opt/QuAcK/bin/QuAcK || exit 1