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