xsfSile

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

XSF file for XCrySDen

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(filename[, mode, comment])	Initialize self.
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_geometry([data])	Returns Geometry object from the XSF file
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_geometry(geometry[, fmt, data])	Writes the geometry to the contained file
write_grid(*args, **kwargs)	Store grid(s) data to an XSF file
write_supercell(sc[, fmt])	Writes the supercell to the contained file

base_file

File of the current Sile

dir_file(filename=None)

File of the current Sile

exist()

Query whether the file exists

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(data=False)

Returns Geometry object from the XSF file

Parameters:

data: bool, optional

in case the XSF file has auxiliary data, return that as well.

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, fmt='.8f', data=None)

Writes the geometry to the contained file

Parameters:

geometry : Geometry

the geometry to be written

fmt : str, optional

used format for the precision of the data

data : (geometry.na, 3), optional

auxiliary data associated with the geometry to be saved along side. Internally in XCrySDen this data is named Forces

write_grid(*args, **kwargs)

Store grid(s) data to an XSF file

Parameters:

*args : Grid

a list of data-grids to be written to the XSF file. Each argument gets the field name ?grid_<> where <> starts with the integer 0, and ? is real_/imag_ for complex valued grids.

geometry : Geometry, optional

the geometry stored in the file, defaults to args[0].geometry

fmt : str, optional

floating point format for data (.5e)

buffersize : int, optional

size of the buffer while writing the data, (6144)

Examples

>>> g1 = Grid(0.1, sc=2.) 
>>> g2 = Grid(0.1, sc=2.) 
>>> get_sile('output.xsf', 'w').write_grid(g1, g2) 

write_supercell(sc, fmt='.8f')

Writes the supercell to the contained file

Parameters:

sc : SuperCell

the supercell to be written

fmt : str, optional

used format for the precision of the data