Bootstrap: docker
From: archlinux

%labels
    Author amanda <amanda.e.dumi@gmail.com>
%files
    gfortran_avx.cfg /opt
%post
    HOME=/root
    cd $HOME
    mount -o remount,rw /etc/resolv.conf
    mount -o remount,rw /etc/hosts
    yes | pacman -Syyu
    yes | pacman -S archlinux-keyring
    yes | pacman -Syu git
    yes | pacman -Syu wget
    yes | pacman -Syu awk
    yes | pacman -Syu sed
    yes | pacman -Syu procps-ng
    yes | pacman -Syu make
    yes | pacman -Syu diffutils
    yes | pacman -Syu rsync
    yes | pacman -Syu unzip
    yes | pacman -Syu tar
    yes | pacman -Syu m4
    yes | pacman -Syu gcc
    yes | pacman -Syu gcc-fortran
    yes | pacman -Syu patch
    yes | pacman -Syu python
    yes | pacman -Syu python-pip
    yes | pacman -Syu vim
    ln -sf /usr/bin/vim /usr/bin/vi
    python -m pip install numpy
    python -m pip install six
    python -m pip install h5py
    python -m pip install docopt
    yes | pacman -Syu pkgconf
    yes | pacman -Syu openblas
    yes | pacman -Syu lapack
    yes | pacman -Syu which
    yes | pacman -Syu hdf5
    yes | pacman -Syu zeromq
    
    export HOME=/root
    export QP_ROOT=/opt/quantum_package
    export PATH=${QP_PYTHON}:${QP_ROOT}/bin:$PATH
    
    echo 'export QP_ROOT=/opt/quantum_package' >> $SINGULARITY_ENVIRONMENT

    cd /opt
    git clone https://github.com/QuantumPackage/qp2.git quantum_package
    cd quantum_package
    git checkout dev-pbc
    ./configure -i all
    ./configure -c /opt/gfortran_avx.cfg
    source /opt/quantum_package/quantum_package.rc
    ninja