Contents

aiida_sssp_workflow.workflows.delta_factor

Workchain to calculate delta factor of specific psp

Module Contents

Classes

DeltaFactorWorkChain

Workchain to calculate delta factor of specific pseudopotential

Functions

helper_get_magnetic_inputs(structure: aiida.orm.StructureData)

To set initial magnet to the magnetic system, need to set magnetic order to

Attributes

UpfData

aiida_sssp_workflow.workflows.delta_factor.UpfData
aiida_sssp_workflow.workflows.delta_factor.helper_get_magnetic_inputs(structure: aiida.orm.StructureData)

To set initial magnet to the magnetic system, need to set magnetic order to every magnetic element site, with certain pw starting_mainetization parameters.

class aiida_sssp_workflow.workflows.delta_factor.DeltaFactorWorkChain(inputs: Optional[dict] = None, logger: Optional[logging.Logger] = None, runner: Optional[aiida.engine.runners.Runner] = None, enable_persistence: bool = True)

Bases: aiida.engine.WorkChain

Workchain to calculate delta factor of specific pseudopotential

_MAX_WALLCLOCK_SECONDS
classmethod define(cls, spec)

Define the process specification.

_get_protocol(self)

Load and read protocol from faml file to a verbose dict

init_setup(self)

This step contains all preparation before actaul setup, e.g. set the context of element, base_structure, base pw_parameters and pseudos.

is_rare_earth_element(self)

Check if the element is rare earth

extra_setup_for_rare_earth_element(self)

Extra setup for rare earth element

is_magnetic_element(self)

Check if the element is magnetic

extra_setup_for_magnetic_element(self)

Extra setup for magnetic element

setup_pw_parameters_from_protocol(self)

Input validation

setup_pw_resource_options(self)

setup resource options and parallelization for PwCalculation from inputs

run_eos(self)

run eos workchain

inspect_eos(self)

Inspect the results of _EquationOfStateWorkChain

calculate_delta_calc(self)

calculate the delta factor

on_terminated(self)

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