sisl.io.gulp.gotSileGULP

class sisl.io.gulp.gotSileGULP(filename, *args, **kwargs)

Bases: 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

close()
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_lattice([key])	Reads a Lattice and creates the GULP cell
read_lattice_nsc([key])	Reads the dimensions of the supercell
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_lattice_key(key)	Overwrites internal key lookup value for the cell vectors
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

class InfoAttr(attr, regex, parser, doc='', updatable=False, default=None, found=False)

Bases: object

Holder for parsing lines and extracting information from text files

This consists of:

attr:

the name of the attribute This will be the sile.info. access point.

regex:

the regular expression used to match a line. If a str, it will be compiled as is to a regex pattern. regex.match(line) will be used to check if the value should be updated.

parser:

if regex.match(line) returns a match that is true, then this parser will be executed. The parser must be a function accepting two arguments:

def parser(attr, match)

where attr is this object, and match is the match done on the line. (Note that match.string will return the full line used to match against).

updatable:

control whether a new match on the line will update using parser. If false, only the first match will update the value

default:

the default value of the attribute

found:

whether the value has been found in the file.

__init__(attr, regex, parser, doc='', updatable=False, default=None, found=False)

attr

copy()

doc

documentation()

Returns a documentation string for this object

found

parser

process(line)

regex

updatable

value

__init__(filename, mode='r', *args, **kwargs)

Just to pass away the args and kwargs

property base_file

File of the current Sile

close()

dir_file(filename=None, filename_base='')

File of the current Sile

property file

File of the current Sile

plot

Handles all plotting possibilities for a class

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_lattice(key=None, **kwargs)

Reads a Lattice and creates the GULP cell

read_lattice_nsc(key=None)

Reads the dimensions of the supercell

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_lattice_key(key)

Overwrites internal key lookup value for the cell vectors

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.