dockonsurf / dockonsurf.py @ c492296f
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#!/usr/bin/env python3
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"""
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Code to systematically find the most stable geometry for molecules on surfaces
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"""
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import os |
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from modules.config_arg import get_args |
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from modules.config_log import config_log |
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from modules.dos_input import read_input |
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from modules.isolated import run_isolated |
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from modules.screening import run_screening |
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from modules.refinement import run_refinement |
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args = get_args() |
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logger = config_log('DockOnSurf')
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logger.info(f'DockOnSurf started on {os.getcwd()}.')
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logger.info(f"Using '{args.input}' as input.")
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inp_vars = read_input(args.input) |
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if inp_vars['isolated']: |
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run_isolated(inp_vars) |
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if inp_vars['screening']: |
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run_screening(inp_vars) |
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if inp_vars['refinement']: |
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run_refinement(inp_vars) |
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logger.info(f'DockOnSurf finished.')
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