def parse(self): """ Parses the configuration file and stores the values in qe dictionary Initializes structure as well""" #(self.header, self.namelists, self.cards, self.attach) = self.parser.parse() QESInput.parse(self) self.structure.parseInput(self) self.kpoints.parse()
def __init__(self, filename=None, config=None, type = 'pw', setting = None,\ parse = True): self._structure = QEStructure(self) self.kpoints = PWKpoints(self) # Boolean flag, if True, QEInput is updated on change of any property in # structure, lattice, or atom self.autoUpdate = True QESInput.__init__(self,filename, config, type = type, setting = setting,\ parse = parse)