qp2_qmcchem.def

Bootstrap: localimage 
From: ./qp2_pure.sif


%files
    qmcchem_install.sh /
    qmcchem_plugin_install.sh /
    trexio_dev_install.sh /
    qmckl_dev_install.sh /


# actions when container is built after the base OS is installed
# INSTALL NEW APPLICATIONS HERE
%post
    apt update
    apt install -y emacs autoconf automake libtool
    apt install -y iproute2
    echo "TREXIO installation"
    cd /trexio-2.1.0
    make uninstall
    cd ..
    ./trexio_dev_install.sh
    export PKG_CONFIG_PATH=/trexio/pkgconfig:$PKG_CONFIG_PATH
    echo "QMCkl installation"
    ./qmckl_dev_install.sh
    export PKG_CONFIG_PATH=/qmckl/pkgconfig:$PKG_CONFIG_PATH
    echo "QMC=Chem installation"
    ./qmcchem_install.sh
    echo "QMC=Chem plugin installation"
    ./qmcchem_plugin_install.sh

# container-wide environment variables
%environment 
    export QP_ROOT=/qp2/

# actions when container is executed
%runscript
    echo "Container was created $NOW"
    echo "QP is installed in $QP_ROOT"
    echo "Arguments received: $*"
    exec $QP_ROOT/bin/qpsh "$@" 


# custom metadata (explore with `singularity inspect my_container.sif`)
%labels
    Label QP with QMC=Chem
    Author q-posev
    Version v0.2.0_alpha


# help string (explore with `singularity run-help my_container.sif`)
%help
    This is a container with Quantum Package and QMC=Chem. 
    It can be used to run QP and/or QMC=Chem calculations.