fcSileGULP

class sisl.io.gulp.fcSileGULP(filename, mode='r', comment=None, *args, **kwargs)

GULP output file object

Attributes

base_file	File of the current Sile
file	File of the current Sile

Methods

__init__(filename[, mode, comment])	Initialize self.
dir_file([filename])	File of the current Sile
exist()	Query whether the file exists
read(*args, **kwargs)	Generic read method which should be overloaded in child-classes
read_force_constant(**kwargs)	Returns a sparse matrix in coo format which contains the GULP force constant matrix.
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

File of the current Sile

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_force_constant(**kwargs)

Returns a sparse matrix in coo format which contains the GULP force constant matrix.

This routine expects the units to be in eV/Ang**2.

Parameters:

cutoff : float, optional

absolute values below the cutoff are considered 0. Defaults to 1e-4 eV/Ang**2.

dtype: np.dtype (np.float64)

default data-type of the matrix

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.