gotSileGULP

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

Bases: sisl.io.gulp.SileGULP

GULP output file object

Parameters

• filename (str) – filename of the file

• mode (str, optional) – opening mode of file, default to read-only

• base (str, optional) – base directory of the file

Attributes

__dict__
__doc__
__module__
__weakref__	list of weak references to the object (if defined)
_write_default
_write_default_only
base_file	File of the current Sile
file	File of the current Sile

Methods

_ArgumentParser_args_single()	Default arguments for the Sile
__delattr__	Implement delattr(self, name).
__dir__	Default dir() implementation.
__enter__()	Opens the output file and returns it self
__eq__	Return self==value.
__exit__(type, value, traceback)
__format__	Default object formatter.
__ge__	Return self>=value.
__getattr__(name)	Override to check the handle
__getattribute__	Return getattr(self, name).
__gt__	Return self>value.
__hash__	Return hash(self).
__init__(filename[, mode, comment])	Initialize self.
__init_subclass__	This method is called when a class is subclassed.
__iter__()	Iterator for file
__le__	Return self<=value.
__lt__	Return self<value.
__ne__	Return self!=value.
__new__	Create and return a new object.
__reduce__	Helper for pickle.
__reduce_ex__	Helper for pickle.
__repr__	Return repr(self).
__setattr__	Implement setattr(self, name, value).
__sizeof__	Size of object in memory, in bytes.
__str__()	Return a representation of the Sile
__subclasshook__	Abstract classes can override this to customize issubclass().
_base_file(f)	Make f refer to the file with the appropriate base directory
_base_setup(*args, **kwargs)	Setup the Sile after initialization
_open()
_r_dynamical_matrix_fc(geometry, **kwargs)
_r_dynamical_matrix_got(geometry, **kwargs)	In case the dynamical matrix is read from the file
_r_dynamical_matrix_gout(geometry, **kwargs)	In case the dynamical matrix is read from the file
_setup(*args, **kwargs)	Setup gotSileGULP after initialization
_write(*args, **kwargs)	Wrapper to default the write statements
dir_file([filename])	File of the current Sile
exist()	Query whether the file exists
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_dynamical_matrix(**kwargs)	Returns a GULP dynamical matrix model for the output of GULP
read_geometry(**kwargs)	Reads a geometry and creates the GULP dynamical geometry
read_super([key])	Reads the dimensions of the supercell
read_supercell([key])	Reads a SuperCell and creates the GULP cell
set_dyn_key(key)	Overwrites internal key lookup value for the dynamical matrix vectors
set_dynamical_matrix_key(key)	Overwrites internal key lookup value for the dynamical matrix vectors
set_geometry_key(key)	Overwrites internal key lookup value for the geometry vectors
set_key(segment, key)	Sets the segment lookup key
set_supercell_key(key)	Overwrites internal key lookup value for the cell vectors
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes

property base_file

File of the current Sile

dir_file(filename=None)

File of the current Sile

exist()

Query whether the file exists

property file

File of the current Sile

read(*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(**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 0. eV/Ang**2.

• hermitian (bool, optional) – if true (default), the returned dynamical matrix will be hermitian

• 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(**kwargs)

Reads a geometry and creates the GULP dynamical geometry

read_super(key=None)

Reads the dimensions of the supercell

read_supercell(key=None, **kwargs)

Reads a SuperCell and creates the GULP cell

set_dyn_key(key)

Overwrites internal key lookup value for the dynamical matrix vectors

set_dynamical_matrix_key(key)

Overwrites internal key lookup value for the dynamical matrix vectors

set_geometry_key(key)

Overwrites internal key lookup value for the geometry vectors

set_key(segment, key)

Sets the segment lookup key

set_supercell_key(key)

Overwrites internal key lookup value for the cell vectors

write(*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.