sisl.io.gulp.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

Methods

dir_file([filename, filename_base])

File of the current Sile

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

base_file

File of the current Sile

file

File of the current Sile
__init__(filename, mode='r', comment=None, *args, **kwargs)
property base_file

File of the current Sile

dir_file(filename=None, filename_base='')

File of the current Sile

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)[source]

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)[source]

Reads a geometry and creates the GULP dynamical geometry

read_super(key=None)[source]

Reads the dimensions of the supercell

read_supercell(key=None, **kwargs)[source]

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)[source]

Overwrites internal key lookup value for the dynamical matrix vectors

set_geometry_key(key)[source]

Overwrites internal key lookup value for the geometry vectors

set_key(segment, key)[source]

Sets the segment lookup key

set_supercell_key(key)[source]

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.