aiida_yambo.workflows.yamboconvergence

Module Contents

Classes

YamboConvergence

This workflow will perform yambo convergences with respect to some parameter. It can be used also to run multi-parameter

Attributes

YamboWorkflow

aiida_yambo.workflows.yamboconvergence.YamboWorkflow

class aiida_yambo.workflows.yamboconvergence.YamboConvergence(inputs: dict | None = None, logger: logging.Logger | None = None, runner: aiida.engine.runners.Runner | None = None, enable_persistence: bool = True)

Bases: aiida_quantumespresso.workflows.protocols.utils.ProtocolMixin, aiida.engine.WorkChain

This workflow will perform yambo convergences with respect to some parameter. It can be used also to run multi-parameter calculations.

classmethod define(spec)

Workfunction definition

classmethod get_protocol_filepath()

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

classmethod get_builder_from_protocol(pw_code, preprocessing_code, code, protocol_qe='moderate', protocol='moderate', calc_type='gw', structure=None, overrides={}, NLCC=False, RIM_v=False, RIM_W=False, parent_folder=None, electronic_type=ElectronicType.INSULATOR, spin_type=SpinType.NONE, initial_magnetic_moments=None, pseudo_family=None, **_)

Return a builder prepopulated with inputs selected according to the chosen protocol. :return: a process builder instance with all inputs defined ready for launch.

start_workflow()

Initialize the workflow

has_to_continue()

This function checks the status of the last calculation and determines what happens next, including a successful exit

next_step()

This function will submit the next step

data_analysis()

report_wf()

pre_needed()

do_pre()

prepare_calculations()