Révision 7d97341d modules/screening.py

b/modules/screening.py
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    @param inp_vars: Calculation parameters from input file.
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    """
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    import os
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    from random import choice
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    from modules.formats import read_coords, adapt_format
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    from modules.calculation import run_calc
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                                 inp_vars['min_coll_height'],


  		





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                                 inp_vars['collision_threshold'],


  		





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                                 inp_vars['disso_atoms'])


  		





  
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    if len(surf_ads_list) > inp_vars['max_structures']:


  		





  
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        reduced_surf_ads_list = []


  		





  
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        while len(reduced_surf_ads_list) < inp_vars['max_structures']:


  		





  
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            new_conf = choice(surf_ads_list)


  		





  
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            if new_conf not in reduced_surf_ads_list:


  		





  
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                reduced_surf_ads_list.append(new_conf)


  		





  
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        surf_ads_list = reduced_surf_ads_list


  		





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    logger.info(f'Generated {len(surf_ads_list)} adsorbate-surface atomic '


  		





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                f'configurations, to carry out a calculation of.')


  		





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    run_calc('screening', inp_vars, surf_ads_list)


  		












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