container.def

Bootstrap: docker
From: ubuntu:24.04


%files
    *.py /software/
    environment.yml /software/


%post
    export DEBIAN_FRONTEND=noninteractive
    apt-get update -y

    # install apps/tools which we will need
    apt-get install -y curl bzip2

    # install latest micromamba
    MAMBA_PATH=/software/mamba
    mkdir -p ${MAMBA_PATH}
    cd ${MAMBA_PATH}
    curl -Ls https://micro.mamba.pm/api/micromamba/linux-64/latest | tar -xvj bin/micromamba
    export MAMBA_ROOT_PREFIX=${MAMBA_PATH}/mamba-prefix
    eval "$(${MAMBA_PATH}/bin/micromamba shell hook -s posix)"

    # install the conda environment from environment.yml
    export TMPDIR=${MAMBA_PATH}
    micromamba -y env create --prefix ${MAMBA_PATH}/environment/ --file /software/environment.yml


%runscript
    if [ $# -ne 4 ]; then
        echo "This script expects four arguments."
        echo "Usage: ./container.sif NUM_PLANETS NUM_STEPS NUM_CORES OUTPUT_PATH"
        exit 1
    fi

    num_planets=$1
    num_steps=$2
    num_cores=$3
    output_path=$4

    # activate the conda environment
    MAMBA_PATH=/software/mamba
    eval "$(${MAMBA_PATH}/bin/micromamba shell hook -s posix)"
    micromamba activate ${MAMBA_PATH}/environment/

    # create output directory
    mkdir -p ${output_path}

    # generate start positions
    python /software/generate-data.py --num-planets ${num_planets} \
                                      --output-file ${output_path}/initial.csv

    # run the simulation
    python /software/simulate.py --num-steps ${num_steps} \
                                 --input-file ${output_path}/initial.csv \
                                 --num-cores ${num_cores} \
                                 --output-file ${output_path}/final.csv


%help
    example:
    $ ./container.sif 1000 20 8 /some/output/path