aiida_skeaf.calculations package

Subpackages

• aiida_skeaf.calculations.functions package
  • Module contents
    • create_bxsf_from_file()
    • create_bxsf_from_wannier90()

Submodules

aiida_skeaf.calculations.skeaf module

Calculations provided by aiida_skeaf.

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

class aiida_skeaf.calculations.skeaf.SkeafCalculation(*args: Any, **kwargs: Any)

Bases: CalcJob

AiiDA calculation plugin wrapping the SKEAF executable.

Simple AiiDA plugin wrapper for ‘diffing’ two files.

_DEFAULT_INPUT_BXSF = 'skeaf.bxsf'

_DEFAULT_INPUT_FILE = 'config.in'

_DEFAULT_OUTPUT_FILE = 'results_short.out'

__abstractmethods__ = frozenset({})

__module__ = 'aiida_skeaf.calculations.skeaf'

_abc_impl = <_abc_data object>

classmethod define(spec)

Define inputs and outputs of the calculation.

generate_input_filecontent() → str

Generate the raw input file for skeaf executable.

prepare_for_submission(folder)

Create input files.

Parameters:

folder – an aiida.common.folders.Folder where the plugin should temporarily place all files needed by the calculation.

Returns:

aiida.common.datastructures.CalcInfo instance

aiida_skeaf.calculations.wan2skeaf module

Calculations provided by aiida_skeaf.

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

class aiida_skeaf.calculations.wan2skeaf.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.calculations.wan2skeaf', '__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({'num_electrons': <class 'int'>, 'num_spin': <class 'int'>, 'band_index': Any(<class 'int'>, <class 'str'>, msg=None), 'smearing_type': <class 'str'>, 'smearing_value': <class 'float'>}, extra=PREVENT_EXTRA, required=False) object>, '__init__': <function InputParameters.__init__>, 'validate': <function InputParameters.validate>, 'get_dict': <function InputParameters.get_dict>, '__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.calculations.wan2skeaf'

__weakref__

list of weak references to the object (if defined)

get_dict() → dict

Return validated dict.

schema = <Schema({'num_electrons': <class 'int'>, 'num_spin': <class 'int'>, 'band_index': Any(<class 'int'>, <class 'str'>, msg=None), 'smearing_type': <class 'str'>, 'smearing_value': <class 'float'>}, 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.calculations.wan2skeaf.Wan2skeafCalculation(*args: Any, **kwargs: Any)

Bases: CalcJob

AiiDA calculation plugin wrapping the wan2skeaf.py.

_DEFAULT_INPUT_BXSF = 'input.bxsf'

_DEFAULT_OUTPUT_BXSF = 'output.bxsf'

_DEFAULT_OUTPUT_FILE = 'wan2skeaf.out'

__abstractmethods__ = frozenset({})

__module__ = 'aiida_skeaf.calculations.wan2skeaf'

_abc_impl = <_abc_data object>

classmethod define(spec)

Define inputs and outputs of the calculation.

prepare_for_submission(folder)

Create input files.

Parameters:

folder – an aiida.common.folders.Folder where the plugin should temporarily place all files needed by the calculation.

Returns:

aiida.common.datastructures.CalcInfo instance

Module contents

Calculations provided by aiida_skeaf.

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