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
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 byInputSectionDefinition
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