Contents

aiida_sssp_workflow.workflows.evaluate._cohesive_energy

A calcfunctian create_isolate_atom Create the structure of isolate atom

Module Contents

Classes

CohesiveEnergyWorkChain

WorkChain to calculate cohisive energy of input structure

Functions

create_isolate_atom(element: aiida.orm.Str, length=lambda: orm.Float(12.0)) → aiida.orm.StructureData

create a cubic cell with length and the element kind. The atom is locate at the origin point.

Attributes

PwBaseWorkflow

UpfData

aiida_sssp_workflow.workflows.evaluate._cohesive_energy.PwBaseWorkflow
aiida_sssp_workflow.workflows.evaluate._cohesive_energy.UpfData
aiida_sssp_workflow.workflows.evaluate._cohesive_energy.create_isolate_atom(element: aiida.orm.Str, length=lambda : ...) → aiida.orm.StructureData

create a cubic cell with length and the element kind. The atom is locate at the origin point.

class aiida_sssp_workflow.workflows.evaluate._cohesive_energy.CohesiveEnergyWorkChain(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 cohisive energy of input structure

classmethod define(cls, spec)

Define the process specification.

setup_base_parameters(self)

Input validation

validate_structure(self)

Create isolate atom and validate structure

setup_code_resource_options(self)

setup resource options and parallelization for PwCalculation from inputs

run_energy(self)

set the inputs and submit atom/bulk energy evaluation parallel

inspect_energy(self)

inspect the result of energy calculation.

results(self)

result

on_terminated(self)

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