omxSileOpenMX

class sisl.io.openmx.omxSileOpenMX(filename, mode='r', base=None)

OpenMX-input file

By supplying base you can reference files in other directories. By default the base is the directory given in the file name.

Parameters

filename: str

input file

modestr, optional

opening mode, default to read-only

basestr, optional

base-directory to read output files from.

Examples

>>> omx = omxSileOpenMX("tmp/input.dat") # reads output files in 'tmp/' folder
>>> omx = omxSileOpenMX("tmp/input.dat", base=".") # reads output files in './' folder

When using this file in conjunction with the sgeom script while your input data-files are named *.dat, please do this:

sgeom input.dat{omx} output.xyz

which forces the use of the omx file.

Attributes

base_file	File of the current Sile
file	Return the current file name (without the directory prefix)

Methods

__init__(self, filename[, mode, base])	Initialize self.
dir_file(self[, filename])	File of the current Sile
exist(self)	Query whether the file exists
get(self, key[, default])	Retrieve keyword from the file
read(self, \*args, \*\*kwargs)	Generic read method which should be overloaded in child-classes
read_basis(self, \*args, \*\*kwargs)	Reads basis
read_geometry(self[, output])	Returns Geometry object
read_supercell(self[, output])	Reads supercell
type(self, label)	Return the type of the fdf-keyword
write(self, \*args, \*\*kwargs)	Generic write method which should be overloaded in child-classes

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

Return the current file name (without the directory prefix)

get(self, key, default=None)

Retrieve keyword from the file

Parameters

keystr

the key to search for

defaultoptional

if the key is not found, this will be the returned value (default to None)

Returns

valuethe value of the key. If the key is a block, a list is returned, for

a real value a float (or if the default is of float), for an integer, an int is returned.

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_basis(self, *args, **kwargs)

Reads basis

Parameters

output: bool, optional

whether to read supercell from output files (default to read from the input file).

order: list of str, optional

the order of which to try and read the supercell. By default this is ``[‘dat’/’omx’], `` if output is true. If order is present output is disregarded.

read_geometry(self, output=False, *args, **kwargs)

Returns Geometry object

One can limit the tried files to only one file by passing only a single file ending.

Parameters

output: bool, optional

whether to read geometry from output files (default to read from the input file).

order: list of str, optional

the order of which to try and read the geometry. By default this is ['dat'/'omx'] if output is true If order is present output is disregarded.

read_supercell(self, output=False, *args, **kwargs)

Reads supercell

One can limit the tried files to only one file by passing only a single file ending.

Parameters

output: bool, optional

whether to read supercell from output files (default to read from the input file).

order: list of str, optional

the order of which to try and read the supercell. By default this is ``[‘dat’/’omx’], `` if output is true. If order is present output is disregarded.

type(self, label)

Return the type of the fdf-keyword

Parameters

labelstr

the label to look-up

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.