Révision e1c5f171 modules/screening.py

b/modules/screening.py
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    atoms.info[prop_name] = prop_val
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def select_confs(orig_conf_list: list, calc_dirs: list, magns: list, num_sel: int, code: str):


  		





  
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def select_confs(orig_conf_list: list, calc_dirs: list, magns: list,


  		





  
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                 num_sel: int, code: str):


  		





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    """Takes a list ase.Atoms and selects the most different magnitude-wise.


  		





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    Given a list of ase.Atoms objects and a list of magnitudes, it selects a


  		





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    from modules.formats import collect_energies


  		





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    conf_list = deepcopy(orig_conf_list)


  		





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    selected_ids = []


  		





  
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    conf_enrgs, mois, selected_ids = [], [], []


  		





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    if num_sel >= len(conf_list):


  		





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        logger.warning('Number of conformers per magnitude is equal or larger '


  		





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                       'than the total number of conformers. Using all '


  		





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    return [conf_list[idx] for idx in selected_ids]


  		





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def get_vect_angle(v1, v2, degrees=False):


  		





  
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def get_vect_angle(v1: list, v2: list, degrees=False):


  		





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    """Computes the angle between two vectors.


  		





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    @param v1: The first vector.


  		












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