Révision 587dca22

b/modules/formats.py
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        the label of the custom element and the second one the symbol of the
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        reference one (traditional present on the periodic table).
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    @return:
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    """
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    """  # TODO Enable special atoms for rdkit
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    import numpy as np
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    from ase import data
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    for i, pair in enumerate(symbol_pairs):
......
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    @param spec_atms: List of tuples containing pairs of new/traditional
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        chemical symbols.
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    @return: an object the required library can work with.
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    """
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    """  # TODO POSCAR/CONTCAR files
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    import ase.io
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    from ase.io.formats import filetype
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      b/modules/screening.py
    
  






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        err = "'idxs' must be either an int or a list"


  		





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        logger.error(err)


  		





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        raise ValueError(err)


  		





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    return np.round(norm_vec, 2)/np.linalg.norm(np.round(norm_vec, 2))


  		





  
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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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    return norm_vec


  		





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def add_adsorbate(slab, adsorbate, site_coord, ctr_coord, height, offset=None,


  		












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