gennto

#!/bin/bash

# Check if at least three arguments are provided
if [ "$#" -lt 3 ]; then
    echo "Usage: $0 <name_title> <number1> <number2> [number3] [number4] ..."
    exit 1
fi

# Extract name_title from the arguments
name_title="$1"

# Convert the remaining arguments into a Python list
numbers="["
for ((i=2; i<=$#; i++)); do
    numbers+=" ${!i},"
done
numbers="${numbers%,}"  # Remove trailing comma
numbers+=" ]"

# Run the Python script to generate the config file
python_script='''\
def create_config(orbital_numbers, output_file="config.txt"):
    with open(output_file, "w") as config_file:
        config_file.write("5\n")
        config_file.write("7\n")
        config_file.write("4\n")
        config_file.write("100 100 100\n")
        
        for orbital in orbital_numbers:
            config_file.write("2\n")
            config_file.write(str(orbital) + "\n")
            config_file.write("10\n")
        config_file.write("11\n")

create_config('''"$numbers"''')
'''

echo "$python_script" | python

echo "Configuration file created."

# Run orca_plot with the generated config file and name_title
orca_plot "$name_title" -i < config.txt