Révision 77f8c47b modules/screening.py

b/modules/screening.py
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        logger.error(err)
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        raise ValueError(err)
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    norm_vec = np.round(norm_vec, 2) / np.linalg.norm(np.round(norm_vec, 2))
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    logger.info(f"The perpendicular vector to the surface at site '{idxs}' is "
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                f"{norm_vec}")
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    if not np.isnan(norm_vec).any():
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        logger.info(f"The perpendicular vector to the surface at site '{idxs}' "
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                    f"is {norm_vec}")
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    return norm_vec
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            if isinstance(inp_norm_vect, str) and inp_norm_vect == 'auto':


  		





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                norm_vect = compute_norm_vect(surf, sites[s],


  		





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                                              inp_vars['pbc_cell'])


  		





  
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                if np.isnan(norm_vect).any():


  		





  
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                    logger.warning(f"Could not compute the normal vector to "


  		





  
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                                   f"site '{sites[s]}'. Skipping site.")


  		





  
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                    continue


  		





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            else:


  		





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                norm_vect = inp_norm_vect


  		





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            for c, ctr in enumerate(molec_ctr_coords):


  		












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