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

mode : str, optional

opening mode, default to read-only

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

base_file

File of the current Sile

dir_file(filename=None)

File of the current Sile

exist()

Query whether the file exists

file

Return the current file name (without the directory prefix)

get(key, default=None)

Retrieve keyword from the file

Parameters:

key : str

the key to search for

default : optional

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

Returns:

value : the 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(*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(*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(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(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(label)

Return the type of the fdf-keyword

Parameters:

label : str

the label to look-up

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.