Révision 9cd032cf modules/dos_input.py

b/modules/dos_input.py
58 58 
new_answers = {'n': False, 'none': False, 'nay': False,
59 59 
               'y': True, 'sí': True, 'aye': True, 'sure': True}
60 60 
for answer, val in new_answers.items():
61 
    dos_inp.BOOLEAN_STATES[answer] = val
61 
    dos_inp.BOOLEAN_STATES[answer] = val  # TODO Check value 0
62 62 
turn_false_answers = [answer for answer in dos_inp.BOOLEAN_STATES
63 63 
                      if dos_inp.BOOLEAN_STATES[answer] is False]
64 
turn_true_answers = [answer for answer in dos_inp.BOOLEAN_STATES
65 
                     if dos_inp.BOOLEAN_STATES[answer]]
64 66 

  		





  65
  67
  
    
no_sect_err = "Section '%s' not found on input file"


  		





  66
  68
  
    
no_opt_err = "Option '%s' not found on section '%s'"


  		





  ......




  637
  639
  
    
    return min_coll_height


  		





  638
  640
  
    

  		





  639
  641
  
    

  		





  
  642
  
    
def get_exclude_ads_ctr():


  		





  
  643
  
    
    err_msg = "exclude_ads_ctr must have a boolean value."


  		





  
  644
  
    
    exclude_ads_ctr = try_command(dos_inp.getboolean, [(ValueError, err_msg)],


  		





  
  645
  
    
                                  "Screening", "exclude_ads_ctr",


  		





  
  646
  
    
                                  fallback=False)


  		





  
  647
  
    
    return exclude_ads_ctr


  		





  
  648
  
    

  		





  
  649
  
    

  		





  640
  650
  
    
def get_H_donor(spec_atoms):


  		





  641
  651
  
    
    from ase.data import chemical_symbols


  		





  642
  652
  
    
    err_msg = "The value of 'h_donor' must be either False, a chemical symbol " \


  		





  ......




  836
  846
  
    
                and inp_vars['collision_threshold'] is False:


  		





  837
  847
  
    
            logger.warning("Collisions are deactivated: Overlapping of "


  		





  838
  848
  
    
                           "adsorbate and surface is possible")


  		





  
  849
  
    
        inp_vars['exclude_ads_ctr'] = get_exclude_ads_ctr()


  		





  839
  850
  
    
        inp_vars['h_donor'] = get_H_donor(inp_vars['special_atoms'])


  		





  840
  851
  
    
        inp_vars['max_structures'] = get_max_structures()


  		





  841
  852
  
    
        inp_vars['use_molec_file'] = get_use_molec_file()


  		












Formats disponibles :
  Unified diff