Example #1
0
 def poscar_direct_to_cart(self,
                           inputFilePath,
                           outputFilePath,
                           vasp4Compatible=False):
     """
     TODO: replace default python file io with monty.io
     """
     noDecimals = 6
     direct = False
     crystalStruc = Structure.from_file(inputFilePath)
     poscarFile = Poscar(crystalStruc)
     poscarString = poscarFile.get_string(direct, vasp4Compatible,
                                          noDecimals)
     with open(outputFilePath, "w") as f:
         f.write(poscarString)