aiida_skeaf.workflows package

Subpackages

• aiida_skeaf.workflows.protocols package
  • Module contents

Module contents

Workchain to run Wan2skeafCalculation and SkeafCalculation.

Automatically calculate frequencies for a wannier90 generated multi-band BXSF file.

class aiida_skeaf.workflows.SkeafWorkChain(*args: Any, **kwargs: Any)

Bases: ProtocolMixin, WorkChain

Workchain to run Wan2skeafCalculation and SkeafCalculation.

Given a wannier90 generated RemoteData containing a bxsf file, run skeaf on all the bands in the bxsf.

__abstractmethods__ = frozenset({})

__module__ = 'aiida_skeaf.workflows'

_abc_impl = <_abc_data object>

classmethod define(spec) → None

Define the process spec.

classmethod get_builder_from_protocol(codes: Dict[str, Code | str | int], *, bxsf: RemoteData, num_electrons: int, protocol: str | None = None, overrides: dict | None = None) → ProcessBuilder

Return a builder prepopulated with inputs selected according to the chosen protocol.

Parameters:

• codes (Dict[str, Union[aiida.orm.Code, str, int]]) – [description]

• bxsf (aiida.orm.RemoteData) – [description]

• protocol (str, optional) – [description], defaults to None

• overrides (dict, optional) – [description], defaults to None

Returns:

[description]

Return type:

aiida.engine.ProcessBuilder

classmethod get_protocol_filepath() → Path

Return the pathlib.Path to the .yaml file that defines the protocols.

inspect_skeaf_many()

Verify that the SkeafCalculation successfully finished.

inspect_wan2skeaf()

Verify that the Wan2skeafCalculation successfully finished.

on_terminated()

Clean the working directories of all child calculations if clean_workdir=True in the inputs.

results()

Attach the relevant output nodes.

run_skeaf_many()

Run multiple SkeafCalculation for all bxsf RemoteData.

run_wan2skeaf()

Run the Wan2skeafCalculation.

setup() → None

Create context variables.

aiida_skeaf.workflows.validate_inputs(inputs: AttributeDict, ctx=None) → None

Validate the inputs of the entire input namespace.