InputParametersDefinition

class ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition(name, members=None, executable='kkrscf', mpi=True, result_reader=None, **kwargs)[source]

This class describes the format of a task file.

Class hierarchy

Inheritance diagram of ase2sprkkr.input_parameters.input_parameters_definitions.InputParametersDefinition

Constructor

__init__(name, members=None, executable='kkrscf', mpi=True, result_reader=None, **kwargs)[source]
Parameters:
  • others – For the meaning of the others parameters please see ConfigurationRootDefinition

  • executable (str) – Executable to run

  • mpi (bool) – Whether to run MPI version of the executable

  • result_reader (common.process_output_reader.ProcessOutputReader) – Class, that runs the process and read the results. Default NONE means, that the class is determined from the TASK name (see InputParameters.result_reader)

save_hook = None

Input parameters can have a save_hook defined, which is executed before saving the parameters. The arguments of the hook are filename, atoms, self.

child_class

Sections of the InputParameters are defined by InputSectionDefinition

alias of InputSectionDefinition

result_class

The parsing of a potential file results in an instance of InputParameters

alias of InputParameters

static custom_class(name, container)

The class factory for custom sections in the container

_copy_args = {'executable': 'executable', 'members': '_members', 'mpi': 'mpi', 'name': 'name', 'result_reader': 'result_reader'}
configuration_type_name = 'INPUT PARAMETERS'

Name of the container type in the runtime documentation

delimiter = '\n'

Sections are delimited by newline in the output

grammar_of_delimiter = <newline><printable>
Parameters:

name (str | None) –

Return type:

ParserElement

classmethod custom_value_grammar()[source]
_generic_info()[source]