qp2_trexio.def

Bootstrap: localimage 
From: ./qp2_pure.sif


%files
    trexio_plugin_install.sh /


# actions when container is built after the base OS is installed
# INSTALL NEW APPLICATIONS HERE
%post
    echo "INSTALL TREXIO PLUGIN FOR QP"
    ./trexio_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 TREXIO plugin
    Author q-posev
    Version v0.1.0_alpha


# help string (explore with `singularity run-help my_container.sif`)
%help
    This is a container with Quantum Package, TREXIO 2.1.0 and QP plugin for TREXIO.
    It can be used to run QP calculations and export data into TREXIO files.