aiida_skeaf.data package

Module contents

Data types provided by plugin

Register data types via the “aiida.data” entry point in setup.json.

class aiida_skeaf.data.InputParameters(dict, /)

Bases: object

Command line options for diff.

This class represents a python dictionary used to pass command line options to the executable.

__dict__ = mappingproxy({'__module__': 'aiida_skeaf.data', '__doc__': '\n    Command line options for diff.\n\n    This class represents a python dictionary used to\n    pass command line options to the executable.\n    ', 'schema': <Schema({'fermi_energy': <class 'float'>, 'num_interpolation': <class 'int'>, 'theta': <class 'float'>, 'phi': <class 'float'>, 'h_vector_direction': All(<class 'str'>, In(['a', 'b', 'c', 'n', 'r']), msg=None), 'min_extremal_frequency': <class 'float'>, 'max_orbit_frequency_diff': <class 'float'>, 'max_orbit_coordinate_diff': <class 'float'>, 'near_wall_orbit': <class 'bool'>, 'starting_theta': <class 'float'>, 'ending_theta': <class 'float'>, 'starting_phi': <class 'float'>, 'ending_phi': <class 'float'>, 'num_rotation': <class 'int'>, 'angle_iso_convention': <class 'bool'>}, extra=PREVENT_EXTRA, required=False) object>, '__init__': <function InputParameters.__init__>, 'validate': <function InputParameters.validate>, 'get_dict': <function InputParameters.get_dict>, '__str__': <function InputParameters.__str__>, '__dict__': <attribute '__dict__' of 'InputParameters' objects>, '__weakref__': <attribute '__weakref__' of 'InputParameters' objects>, '__annotations__': {}})

__init__(dict, /)

Constructor for the data class

Usage: DiffParameters(dict{'ignore-case': True})

Parameters:

• parameters_dict (type) – dictionary with commandline parameters

• parameters_dict – dict

__module__ = 'aiida_skeaf.data'

__str__()

Return str(self).

__weakref__

list of weak references to the object (if defined)

get_dict() → dict

Return validated dict.

schema = <Schema({'fermi_energy': <class 'float'>, 'num_interpolation': <class 'int'>, 'theta': <class 'float'>, 'phi': <class 'float'>, 'h_vector_direction': All(<class 'str'>, In(['a', 'b', 'c', 'n', 'r']), msg=None), 'min_extremal_frequency': <class 'float'>, 'max_orbit_frequency_diff': <class 'float'>, 'max_orbit_coordinate_diff': <class 'float'>, 'near_wall_orbit': <class 'bool'>, 'starting_theta': <class 'float'>, 'ending_theta': <class 'float'>, 'starting_phi': <class 'float'>, 'ending_phi': <class 'float'>, 'num_rotation': <class 'int'>, 'angle_iso_convention': <class 'bool'>}, extra=PREVENT_EXTRA, required=False) object>

validate(parameters_dict)

Validate command line options.

Uses the voluptuous package for validation. Find out about allowed keys using:

print(DiffParameters).schema.schema

Parameters:

• parameters_dict (type) – dictionary with commandline parameters

• parameters_dict – dict

Returns:

validated dictionary

class aiida_skeaf.data.SkeafParameters(dict, /)

Bases: InputParameters

Command line options for diff.

This class represents a python dictionary used to pass command line options to the executable.

__module__ = 'aiida_skeaf.data'

__str__()

String representation of node.

generate() → str

Synthesize command line parameters.

schema = <Schema({'filename': <class 'str'>, 'fermi_energy': <class 'float'>, 'num_interpolation': <class 'int'>, 'theta': <class 'float'>, 'phi': <class 'float'>, 'h_vector_direction': All(<class 'str'>, In(['a', 'b', 'c', 'n', 'r']), msg=None), 'min_extremal_frequency': <class 'float'>, 'max_orbit_frequency_diff': <class 'float'>, 'max_orbit_coordinate_diff': <class 'float'>, 'near_wall_orbit': <class 'bool'>, 'starting_theta': <class 'float'>, 'ending_theta': <class 'float'>, 'starting_phi': <class 'float'>, 'ending_phi': <class 'float'>, 'num_rotation': <class 'int'>}, extra=PREVENT_EXTRA, required=False) object>