gotSileGULP

class sisl.io.gulp.gotSileGULP(filename, mode='r', comment=None, *args, **kwargs)

GULP output file object

Parameters

filenamestr

filename of the file

modestr, optional

opening mode of file, default to read-only

basestr, optional

base directory of the file

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(self, filename[, mode, comment])	Initialize self.
dir_file(self[, filename])	File of the current Sile
exist(self)	Query whether the file exists
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_dynamical_matrix(self, \*\*kwargs)	Returns a GULP dynamical matrix model for the output of GULP
read_geometry(self, \*\*kwargs)	Reads a geometry and creates the GULP dynamical geometry
read_super(self[, key])	Reads the dimensions of the supercell
read_supercell(self[, key])	Reads a SuperCell and creates the GULP cell
set_dyn_key(self, key)	Overwrites internal key lookup value for the dynamical matrix vectors
set_dynamical_matrix_key(self, key)	Overwrites internal key lookup value for the dynamical matrix vectors
set_geometry_key(self, key)	Overwrites internal key lookup value for the geometry vectors
set_key(self, segment, key)	Sets the segment lookup key
set_supercell_key(self, key)	Overwrites internal key lookup value for the cell vectors
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes

property base_file

File of the current Sile

dir_file(self, filename=None)

File of the current Sile

exist(self)

Query whether the file exists

property file

File of the current Sile

read(self, *args, **kwargs)

Generic read method which should be overloaded in child-classes

Parameters

kwargs :

keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_dynamical_matrix(self, **kwargs)

Returns a GULP dynamical matrix model for the output of GULP

Parameters

cutoff: float, optional

absolute values below the cutoff are considered 0. Defaults to 1e-4 eV/Ang**2.

dtype: np.dtype (np.float64)

default data-type of the matrix

order: list of str, optional

the order of which to try and read the dynamical matrix By default this is ['got'/'gout', 'FC']. Note that FC corresponds to the fcSileGULP file (FORCE_CONSTANTS_2ND).

read_geometry(self, **kwargs)

Reads a geometry and creates the GULP dynamical geometry

read_super(self, key=None)

Reads the dimensions of the supercell

read_supercell(self, key=None, **kwargs)

Reads a SuperCell and creates the GULP cell

set_dyn_key(self, key)

Overwrites internal key lookup value for the dynamical matrix vectors

set_dynamical_matrix_key(self, key)

Overwrites internal key lookup value for the dynamical matrix vectors

set_geometry_key(self, key)

Overwrites internal key lookup value for the geometry vectors

set_key(self, segment, key)

Sets the segment lookup key

set_supercell_key(self, key)

Overwrites internal key lookup value for the cell vectors

write(self, *args, **kwargs)

Generic write method which should be overloaded in child-classes

Parameters

**kwargs :

keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.