Singularity recipe for QuantumEspresso using GCC, Intel MPI & MKL (Yum base)

quantumespresso-yum.def

Bootstrap: yum
OSVersion: 7
MirrorURL: http://mirror.centos.org/centos-%{OSVERSION}/%{OSVERSION}/os/$basearch/
Include: yum

%post
    yum -y install yum-utils
    yum-config-manager --add-repo https://yum.repos.intel.com/setup/intelproducts.repo
    rpm --import https://yum.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2019.PUB
    yum -y update
    yum -y install intel-mkl intel-mpi
    yum -y install wget make which gcc gcc-gfortran tar gzip
    wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.3.tar.gz
    tar -xvzf q-e-qe-6.3.tar.gz
    rm q-e-qe-6.3.tar.gz
    cd q-e-qe-6.3/
    export MANPATH=/opt/intel/impi/2018.4.274/linux/mpi/man
    source /opt/intel/mkl/bin/mklvars.sh intel64
    source /opt/intel/impi/2018.4.274/intel64/bin/mpivars.sh
    ./configure
    make all

%runscript
    . /opt/intel/mkl/bin/mklvars.sh intel64
    . /opt/intel/impi/2018.4.274/intel64/bin/mpivars.sh
    export PATH=/q-e-qe-6.3/bin:$PATH
    $@

To use 2018 versions of MPI/MKL, replace the relevant lines with:
rpm --import https://yum.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS-2019.PUB
yum -y update
yum -y install intel-mkl-2018.4-057 intel-mpi-2018.4-057