OutputFile

class ase2sprkkr.output_files.output_files.OutputFile(definition=None, container=None)

Objects of this class holds datas of an output file

Class hierarchy

Constructor

__init__(definition=None, container=None)

Create the container and its members, according to the definition

plot_parameters = {}

classmethod can_be_plotted()

set_potential_filename(potential_filename)

property potential_filename

property potential

property atoms

unknown_output_file_definition = <OUTPUT FILE None>

definitions = {'bsf': <OUTPUT FILE BSF>, 'dos': <OUTPUT FILE DOS>, 'jxc': <OUTPUT FILE JXC>, 'rat': <OUTPUT FILE RAT>, 'spc': <OUTPUT FILE ARPES>}

classmethod definition(self)

The definition of the section.

Returns:

• ase2sprkkr.common.configuration_definitions.ContainerDefinition

• The definition of the section. I.e. the object that defines, which configuration values

• are in the section, their default values etc.

classmethod from_file(filename, first_try=None, try_only=None, unknown=None)

Read SPRKKR output file (DOS, BSF….). The type of content of the output file is guessed from the content, however you can get hint what to try first or force to read only certain file type(s).

Parameters:

• filename – The file to read

• first_try – List of output file types to be tried first. If it is None, it is guessed from the file extension.

• try_only – List of the output file types, that can be read. None mean read any known file type.

• unknown – If True, at last, an unknown output file is readed: such file has just parsed header and then one property that holds the rest of the file as text. If False, raise an exception if no known (and allowed) file type is recognized. None means True if try_only is None, False otherwise.