Esempio n. 1
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    def get_header(self, structure, source='', comment=''):
        """
        Creates header string from structure object

        Args:
            structure: A pymatgen structure object
            source: Source identifier used to create structure, can be defined
                however user wants to organize structures, calculations, etc.
                example would be Materials Project material ID number.
            comment: comment to include in header

        Returns:
            Header object to be used in feff.inp file from a pymatgen structure
        """
        return Header(structure, source, comment)