A simple shell command to run a TeraChem container as if a local command.

terachem-shell-command.sh

# Create terachem command to run the container as if a system command
export TERACHEM_IMAGE="mtzgroup/terachem:1.9-2021.12-dev-cuda11.4-sm_52-sm_80"
export TERACHEM_LICENSE_PATH="" # Add absolute path to license, if you have one.
terachem() {
    # Get the current user's UID and GID
    uid=$(id -u)
    gid=$(id -g)

    # Default port mapping
    port_mapping=""

    # Check if -s option is provided with a port number
    args=("$@")
    for (( i=0; i<$#; i++ )); do
        if [[ ${args[$i]} == "-s" ]]; then
            port=${args[$((i+1))]}
            port_mapping="-p $port:$port"
        fi
    done

    # Get the path to the input file, which is always the last argument (ok if a port number is provided)
    input_file_path="${*: -1}"

    # Attempt to resolve the directory path. If it fails, use the current working directory
    # Failures caputure terachem -v/--version calls
    directory_path="$(dirname '$input_file_path' 2>/dev/null || pwd)"
    absolute_directory_path="$(realpath "$directory_path" 2>/dev/null || echo "$directory_path")"

    # If TERACHEM_LICENSE_PATH is set, prepare its bind mount
    if [ -n "$TERACHEM_LICENSE_PATH" ]; then
        license_bind_mount="-v ${TERACHEM_LICENSE_PATH}:/terachem/license.key"
    else
        license_bind_mount=""
    fi

    # Prepare Docker command
    docker_command="docker run --rm --gpus all -u $uid:$gid $port_mapping -v ${absolute_directory_path}:/scratch $license_bind_mount ${TERACHEM_IMAGE} terachem $*"
    
    # Run Docker command
    eval $docker_command
}