Contents

aiida_sssp_workflow.workflows.convergence.base

The base convergence WorkChain

Module Contents

Classes

BaseConvergenceWorkChain

Meta WorkChain to run convergence test

Attributes

CreateEvaluateWorkChain

OptimizationWorkChain

UpfData

PARA_ECUTWFC_LIST

PARA_ECUTRHO_LIST

aiida_sssp_workflow.workflows.convergence.base.CreateEvaluateWorkChain
aiida_sssp_workflow.workflows.convergence.base.OptimizationWorkChain
aiida_sssp_workflow.workflows.convergence.base.UpfData
aiida_sssp_workflow.workflows.convergence.base.PARA_ECUTWFC_LIST
aiida_sssp_workflow.workflows.convergence.base.PARA_ECUTRHO_LIST
class aiida_sssp_workflow.workflows.convergence.base.BaseConvergenceWorkChain(inputs: Optional[dict] = None, logger: Optional[logging.Logger] = None, runner: Optional[aiida.engine.runners.Runner] = None, enable_persistence: bool = True)

Bases: aiida.engine.WorkChain

Meta WorkChain to run convergence test

__metaclass__
_TOLERANCE = 0.1
_CONV_THR_CONV = 0.1
_CONV_WINDOW = 3
classmethod define(cls, spec)

Define the process specification.

_get_protocol(self)

Load and read protocol from faml file to a verbose dict

abstract setup_protocol(self)

For different convergence sub-workflow implement only needed parameters from protocol.

abstract get_create_process(self)

the create process

abstract get_evaluate_process(self)

the evaluate process

abstract get_parsed_results(self) → Dict[str, str]

Defined the return values will be recorded in output_parameters This method return a dict with keys as name of results and values as the unit of corresponding results. The results are read from the evaluate helper function defined in get_evaluate_process.

abstract get_converge_y(self) → Tuple[str, Tuple[str, str]]

The name of value in the output of evaluate process, use in as the convergence value. The first element of tuple is the name of the value and the second is a tuple of (<description>, <unit>).

init_step(self)

A empty initial step which customized by user

final_step(self)

A empty final step which customized by user

setup(self)

setup

validate_structure(self)

validate structure

run_ref(self)

Running the calculation for the reference point hard code to 200Ry at the moment

abstract get_create_process_inputs(self) → Dict[str, Any]

The inputs used to running the create workflow Normally the corresponding property evaluation workflow.

abstract get_evaluate_process_inputs(self) → Dict[str, Any]

The inputs used to running the evaluate workflow Including inputs not passed from the previous create workflow Normally the reference value of run_ref step.

abstract get_output_input_mapping(self) → aiida.orm.Dict

return output_input_mapping from create workflow to evaluate workflow

run_all(self)

Running the calculation for other points

results(self)

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