Chimie Théorique » scripts_chimie4psmn » DockOnSurf

#!/usr/bin/env python3

"""

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

"""

import os

import daemon

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')

print("Running DockOnSurf.\n"

      f"To check DockOnSurf activity see '{logger.handlers[0].baseFilename}'.")

with daemon.DaemonContext(working_directory=os.getcwd(), umask=0o002,

                          files_preserve=[logger.handlers[0].stream.fileno()]):

    # From here on, the execution is carried out by a separate process in

    # background

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

    logger.info(f'To kill DockOnSurf execution type: `$ kill {os.getpid()}`.')

    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.')