sisl.io.siesta.structSileSiesta

class sisl.io.siesta.structSileSiesta(filename, *args, **kwargs)

Geometry file

Methods

`base_directory`([relative_to])	Retrieve the base directory of the file, relative to the path relative_to
`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_geometry`([species_as_Z])	Returns a Geometry object from the `STRUCT` file
`read_lattice`()	Returns Lattice object from the STRUCT file
`write`(args, *kwargs)	Generic write method which should be overloaded in child-classes
`write_geometry`(geometry[, fmt])	Writes the geometry to the contained file
`base_file`	File of the current Sile
`file`	File of the current Sile
`plot`	Handles all plotting possibilities for a class

__init__(filename, mode='r', *args, **kwargs): Just to pass away the args and kwargs

base_directory(relative_to='.'): Retrieve the base directory of the file, relative to the path relative_to

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_geometry(species_as_Z: bool = False) → Geometry[source]

Returns a Geometry object from the STRUCT file

Parameters:: species_as_Z (bool, optional) – if True the atomic numbers are the species indices (useful when reading the ChemicalSpeciesLabel block simultaneously).
Return type:: Geometry

read_lattice() → Lattice[source]

Returns Lattice object from the STRUCT file

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.

write_geometry(geometry: Geometry, fmt: str = '.9f')[source]

Writes the geometry to the contained file

Parameters: