aimnet2_docker_run

#!/bin/bash

# Script to simplify the usage of the 'docker run' command for AIMNet
# Example:
# > bash aimnet2 input.sdf --charge 0 --model aimnet2_b973c_ens.jpt

# Function to show usage
usage() {
    echo "Usage: $0 input_file [--charge <charge>] [--model <model_file>]"
    exit 1
}

# Check if at least one argument is provided
[ $# -lt 1 ] && usage

# Default values for optional arguments
charge=0
model_name="aimnet2_wb97m-d3_ens.jpt"
input_file_set=false

# Process command line arguments
while [[ $# -gt 0 ]]; do
    key="$1"

    case $key in
        --charge)
            charge="$2"
            shift 2
            ;;
        --model_name)
            model_name="$2"
            shift 2
            ;;
        *)
            if [ "$input_file_set" = false ]; then
                input_file="$1"
                input_file_set=true
            fi
            shift
            ;;
    esac
done

# Run Docker command, mount data directory into container
aimnet2_path=$(dirname "$(realpath "$BASH_SOURCE")")
data_dir=$(dirname "$(realpath "$input_file")")
input_file=$(basename "$input_file")

docker run -it --rm -v $aimnet2_path:/app/ -v $data_dir:/data aimnet-box models/$model_name /data/$input_file /data/output.xyz --charge "$charge" --traj /data/output.traj