fdfSileSiesta

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

FDF file object

Attributes

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

Methods

__init__(filename[, mode, base])	Initialize an FDF file from the filename
exist()	Query whether the file exists
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_geometry(*args, **kwargs)	Returns Geometry object from the FDF file
read_supercell(*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, reread])	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_geometry(*args, **kwargs)
write_supercell(*args, **kwargs)

exist()

Query whether the file exists

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)

is_keys(keys)

Returns true if isinstance(keys,(list,np.ndarray))

key(key)

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

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=True)

line_has_keys(line, keys, case=True)

static 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

Parameters:

**kwargs :

keyword arguments will try and search for the attribute read_<> and call it with the remaining **kwargs as arguments.

read_geometry(*args, **kwargs)

Returns Geometry object from the FDF file

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

read_supercell(*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 or list of str

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, optional

whether old flags will be kept in the fdf file.

step_either(keywords, case=True)

Steps the file-handle until the keyword is found in the input

step_to(keywords, case=True, reread=True)

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

Parameters:

**kwargs :

keyword arguments will try and search for the attribute write_ and call it with the remaining **kwargs as arguments.

write_geometry(*args, **kwargs)

write_supercell(*args, **kwargs)