dockonsurf / dockonsurf.py @ d8a6314e
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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 config_arg import get_args |
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from config_log import config_log |
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from dos_input import read_input |
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from isolated import run_isolated |
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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) |