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__(self, filename[, mode, comment])	Initialize self.
dir_file(self[, filename])	File of the current Sile
exist(self)	Query whether the file exists
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_geometry(self[, data])	Returns Geometry object from the XSF file
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes
write_geometry(self, geometry[, fmt, data])	Writes the geometry to the contained file
write_grid(self, \*args, \*\*kwargs)	Store grid(s) data to an XSF file
write_supercell(self, sc[, fmt])	Writes the supercell to the contained file

property base_file

File of the current Sile

dir_file(self, filename=None)

File of the current Sile

exist(self)

Query whether the file exists

property file

File of the current Sile

read(self, *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(self, data=False)

Returns Geometry object from the XSF file

Parameters

databool, optional

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

write(self, *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(self, geometry, fmt='.8f', data=None)

Writes the geometry to the contained file

Parameters

geometryGeometry

the geometry to be written

fmtstr, 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(self, *args, **kwargs)

Store grid(s) data to an XSF file

Parameters

*argsGrid

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.

geometryGeometry, optional

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

fmtstr, optional

floating point format for data (.5e)

buffersizeint, 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(self, sc, fmt='.8f')

Writes the supercell to the contained file

Parameters

scSuperCell

the supercell to be written

fmtstr, optional

used format for the precision of the data