Exemple #1
0
 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()
Exemple #2
0
    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)