write#

poscar_modify.write(filename: str, cartesian: bool = False, xyz: bool = False)[source]#

Writes the content of this class into a file. It just invokes the write method from the Poscar class. Is here just for convenience.

Parameters:

  • filename (str) – the name of the file to be written

  • cartesian (bool:) – Cartesian (True) or direct (False) coordinates. Default is True

  • xyz (bool) – should a xyz be written too? The ‘.xyz’ extension will be added automatically to filename Default is False.