pymatgen.io.xcrysden module¶
Support for reading XCrysDen files.
-
class
XSF
(structure)[source]¶ Bases:
object
Class for parsing XCrysden files.
- Parameters
structure – Structure object.
-
classmethod
from_string
(input_string, cls_=None)[source]¶ 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)[source]¶ 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.