Chimie Théorique » scripts_chimie4psmn » DockOnSurf

"""

Code to systematically find the most stable geometry for molecules on surfaces

"""

import os

import logging

import argparse

from datetime import datetime

from dos_input import read_input

parser = argparse.ArgumentParser()

parser.add_argument('-i', '--input', help='input file to read the calculation '

                                          'details', required=True)

args = parser.parse_args()

logging.basicConfig(level=logging.INFO,

                    filename='dockonsurf.log',

                    format='DockOnSurf:%(levelname)s: %(message)s')

logging.info(f'DockOnSurf started on {os.getcwd()} at '

             f'{datetime.now().strftime("%d-%m-%Y %H:%M:%S")}')

logging.info(f"Using '{args.input}' as input")

inp_vars = read_input(args.input)

str_test = "\n".join([str(key)+": "+str(val) for key, val in inp_vars.items()])

logging.info(f'Correctly read {args.input} parameters: \n\n{str_test}\n')