Révision 30e34792 modules/dos_input.py

b/modules/dos_input.py
735 735 
def get_H_acceptor(spec_atoms):
736 736 
    from ase.data import chemical_symbols
737 737 
    err_msg = "The value of 'h_acceptor' must be either 'all', a chemical " \
738 
              "symbol or an atom index"
738 
              "symbol or an atom index."
739 739 
    h_acceptor_str = dos_inp.get('Screening', 'h_acceptor', fallback="all")
740 740 
    if h_acceptor_str.lower() == "all":
741 741 
        return "all"
......
753 753 
        finally:
754 754 
            if err:
755 755 
                logger.error(err_msg)
756 
                ValueError(err_msg)
756 
                raise ValueError(err_msg)
757 757 
    return h_acceptor
758 758 

  		





  759
  759
  
    

  		












Formats disponibles :
  Unified diff