pymatgen.io.xcrysden module

Support for reading XCrysDen files.

class XSF(structure)

Bases: object

Class for parsing XCrysden files.

Parameters:

structure – Structure object.

classmethod from_string(input_string, cls_=None)

Initialize a Structure object from a string with data in XSF format.

Parameters:

• input_string – String with the structure in XSF format. See http://www.xcrysden.org/doc/XSF.html

• cls – Structure class to be created. default: pymatgen structure

to_string(atom_symbol=True)

Returns a string with the structure in XSF format See http://www.xcrysden.org/doc/XSF.html

Parameters:

atom_symbol (bool) – Uses atom symbol instead of atomic number. Defaults to True.