# created by /usr/bin/deb2apptainer on ven. 17 oct. 2025 14:37:50 CEST
#
# Singularity/Apptainer image gromacs_gmx
#
# build: apptainer build gromacs_gmx.sif
# run:   apptainer run   gromacs_gmx.sif

Bootstrap: docker
From: debian:trixie

%files
    apt/  /opt/install/
    README /opt/install/
    file_list.txt /opt/install/
    gromacs_gmx.def /opt/install/
    
    

%post
    
    apt-get update -y
    apt-get install -y --no-install-recommends bash  gromacs
    echo 68886d1b6cc348b1bedc20b5131d0374 > /etc/machine-id
    
    rm -rf /opt/install/apt
    useradd -ms /bin/bash user
    
%environment
    export LC_ALL=C
    export PATH=/usr/games:/home/experiences/grades/cassam/.local/bin:/home/experiences/grades/cassam/.local/share/../bin:/home/experiences/grades/cassam/.config/guix/current/bin:/usr/local/bin:/usr/bin:/bin:/usr/local/games:/usr/games

%runscript
    echo "Starting container gromacs_gmx, built on ven. 17 oct. 2025 14:37:50 CEST from debian:trixie"
    cat /opt/install/README || echo " "
    if [ $# -ge 1 ]; then gmx  $@;  else gmx; fi
    
%help
    This is a gromacs_gmx Singularity/Apptainer with packages gromacs.
    The default start-up command is gmx.
    Installation files and README are in /opt/install
    
%labels
    Name gromacs_gmx
    System debian:trixie
    Date ven. 17 oct. 2025 14:37:50 CEST
    Creator /usr/bin/deb2apptainer
    Command gmx
