def __init__(self, names): GenericOutputReader.__init__(self, names) self.type = 'Vasp output' self._pspots = {} self._ediff = 0.0 self._pulay = None self._ibrion = 0 self._potim = 0.0 return
def __init__(self, names): GenericOutputReader.__init__(self, names) self._gulpfile = names[0] self.name = os.path.abspath(self._gulpfile) self.type = 'Gulp output' self.shells = 0 self.ncores = 0 self._cartesian_coordinates = [] self._fractional_coordinates = [] self.atomic_charges = [] self._mass_dictionary = {} self.temperature = None self.elastic_constant_tensor = None self.nshells = None self.nions_irreducible = None self._atom_types = None return
def __init__(self, filenames): GenericOutputReader.__init__(self, filenames) if filenames[0].find(".castep"): seedname, ext = os.path.splitext(filenames[0]) elif filenames[0].find(".phonon"): seedname, ext = os.path.splitext(filenames[0]) self._castepfile = seedname + ".castep" self._phononfile = seedname + ".phonon" self.names = [self._castepfile, self._phononfile] self._outputfiles = [self._castepfile, self._phononfile] self.type = 'Castep output' # Specific Castep Reader Variables self._pspots = {} self._ediff = 0.0 self._epsilon = None self._nbranches = 0 self._pulay = None self._ion_type_index = {} self._ion_index_type = {} self._intensities = None return
def __init__(self, names, qmreader): GenericOutputReader.__init__(self, names) # We have to use the qm reader to do the reading of the QM files self.type = 'Phonopy output' self.qmreader = qmreader return
def __init__(self, filenames): GenericOutputReader.__init__(self, filenames) self.type = 'Abinit output files' self._acell = None self._charges = None return
def __init__(self, names): GenericOutputReader.__init__(self, names) self.type = 'Experimental output' self._ion_type_index = {} return
def __init__(self, filenames): GenericOutputReader.__init__(self, filenames) self.type = 'Crystal output' self._fractional_coordinates = [] return
def __init__(self, filenames): GenericOutputReader.__init__(self, filenames) self.type = 'QE output' self._alat = None return