#!/usr/bin/env python3 import os import re import argparse def natural_key(string_): return [int(s) if s.isdigit() else s for s in re.split(r'(\d+)', string_)] def abs_path(path): abs_path = os.path.abspath(path) return abs_path def parser(): parser = argparse.ArgumentParser() parser.add_argument('--steps', type=int, help='Number of steps to run the simulation') parser.add_argument('--jobs_path', type=str, nargs='+', action='append', help='Jobs path containing the jobs to be run') parser.add_argument('--namd_params', type=str, help='Optional parameters to send to namd') parser.add_argument('--ffs_path', type=str, help='Location of the forcefield files') parser.add_argument('--namd2_bin', type=str, help='Location of the namd2 executable') args = parser.parse_args() return args