sisl.io.xyzSile

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

Bases: sisl.io.Sile

XYZ file object

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_geometry([atoms, sc])	Returns Geometry object from the XYZ file
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_geometry(geom[, fmt, comment])	Writes the geometry to the contained file
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_geometry(atoms=None, sc=None)

Returns Geometry object from the XYZ file

Parameters

• atoms (Atoms, optional) – the atoms to be associated with the Geometry

• sc (SuperCell, optional) – the supercell to be associated with the geometry

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(geom, fmt='.8f', comment=None)

Writes the geometry to the contained file

Parameters

• geom (Geometry) – the geometry to be written

• fmt (str, optional) – used format for the precision of the data

• comment (str, optional) – if None, a sisl made comment that can be used for parsing the unit-cell is used else this comment will be written at the 2nd line.