sisl.io.xyz module

Sile object for reading/writing XYZ files

class sisl.io.xyz.XYZSile(filename, mode='r', comment='#')

Bases: sisl.io.sile.Sile

XYZ file object

Attributes

file	File of the current Sile

Methods

ArgumentParser(*args, **kwargs)	Returns the arguments that is available for this Sile
ArgumentParser_out([parser])	Appends additional arguments based on the output of the file
is_keys(keys)	Returns true if isinstance(keys,(list,np.ndarray))
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])
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_es(*args, **kwargs)	Deprecated function which is superseeded by read_hamiltonian
read_geom(*args, **kwargs)	Deprecated function which is superseeded by read_geometry
read_geometry(*args, **kwargs)
read_sc(*args, **kwargs)	Deprecated function which is superseeded by read_supercell
readline([comment])	Reads the next line of the 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
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
write_es(*args, **kwargs)	Deprecated function which is superseeded by write_hamiltonian
write_geom(*args, **kwargs)	Deprecated function which is superseeded by write_geometry
write_geometry(*args, **kwargs)
write_sc(*args, **kwargs)	Deprecated function which is superseeded by write_supercell

ArgumentParser(*args, **kwargs)

Returns the arguments that is available for this Sile

read_geometry(*args, **kwargs)

write_geometry(*args, **kwargs)