Chimie Théorique » scripts_chimie4psmn » DockOnSurf

#!/usr/bin/env python3

"""

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

"""

import os

from modules.config_arg import get_args

from modules.config_log import config_log

from modules.dos_input import read_input

from modules.isolated import run_isolated

from modules.screening import run_screening

from modules.refinement import run_refinement

args = get_args()

logger = config_log('DockOnSurf')

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

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

inp_vars = read_input(args.input)

if inp_vars['isolated']:

    run_isolated(inp_vars)

if inp_vars['screening']:

    run_screening(inp_vars)

if inp_vars['refinement']:

    run_refinement(inp_vars)

logger.info(f'DockOnSurf finished.')