sisl.io.siesta.fdf module

Sile object for reading/writing FDF files

class sisl.io.siesta.fdf.fdfSileSiesta(filename, mode='r', base=None)

Bases: sisl.io.siesta.sile.SileSiesta

FDF file object

Attributes

file	Return the current file name (without the directory prefix)

Methods

ArgumentParser([parser])
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
get(key[, unit, default, with_unit])	Retrieve fdf-keyword from the file
includes(*args, **kwargs)
is_keys(keys)	Returns true if isinstance(keys,(list,np.ndarray))
key(key)	Return the key as written in the fdf-file.
key2case(key, case)	Converts str/list of keywords to proper case
keys2case(keys, case)	Converts str/list of keywords to proper case
line_has_key(line, key[, case])
line_has_keys(line, keys[, case])
print(key, value)	Return a string which is pretty-printing the key+value
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_geom(*args, **kwargs)	Returns Geometry object from the FDF file
read_sc(*args, **kwargs)	Returns SuperCell object from the FDF file
readline([comment])	Reads the next line of the file
set(key, value[, keep])	Add the key and value to the FDF file
step_either(keywords[, case])	Steps the file-handle until the keyword is found in the input
step_to(keywords[, case])	Steps the file-handle until the keyword is found in the input
type(key)	Return the type of the fdf-keyword
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_geom(*args, **kwargs)

Initialize an FDF file from the filename

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

Attributes

file	Return the current file name (without the directory prefix)

Methods

ArgumentParser([parser])
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
get(key[, unit, default, with_unit])	Retrieve fdf-keyword from the file
includes(*args, **kwargs)
is_keys(keys)	Returns true if isinstance(keys,(list,np.ndarray))
key(key)	Return the key as written in the fdf-file.
key2case(key, case)	Converts str/list of keywords to proper case
keys2case(keys, case)	Converts str/list of keywords to proper case
line_has_key(line, key[, case])
line_has_keys(line, keys[, case])
print(key, value)	Return a string which is pretty-printing the key+value
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_geom(*args, **kwargs)	Returns Geometry object from the FDF file
read_sc(*args, **kwargs)	Returns SuperCell object from the FDF file
readline([comment])	Reads the next line of the file
set(key, value[, keep])	Add the key and value to the FDF file
step_either(keywords[, case])	Steps the file-handle until the keyword is found in the input
step_to(keywords[, case])	Steps the file-handle until the keyword is found in the input
type(key)	Return the type of the fdf-keyword
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_geom(*args, **kwargs)

ArgumentParser(parser=None, *args, **kwargs)

file

Return the current file name (without the directory prefix)

get(key, unit=None, default=None, with_unit=False)

Retrieve fdf-keyword from the file

includes(*args, **kwargs)

key(key)

Return the key as written in the fdf-file. If not found, returns None.

static print(key, value)

Return a string which is pretty-printing the key+value

read_geom(*args, **kwargs)

Returns Geometry object from the FDF file

NOTE: Interaction range of the Atoms are currently not read.

read_sc(*args, **kwargs)

Returns SuperCell object from the FDF file

readline(comment=False)

Reads the next line of the file

set(key, value, keep=True)

Add the key and value to the FDF file

Parameters:

key : str

the fdf-key value to be set in the fdf file

value : str/list

the value of the string. If a str is passed a regular fdf-key is used, if a list it will be a %block.

keep : bool

whether old flags will be kept in the fdf file.

type(key)

Return the type of the fdf-keyword

write_geom(*args, **kwargs)