Contents

aiida_sssp_workflow.workflows.evaluate._pressure

A calcfunctian create_isolate_atom Create the structure of isolate atom

Module Contents

Classes

PressureWorkChain

WorkChain to calculate cohisive energy of input structure

Functions

helper_get_hydrostatic_stress(output_trajectory, output_parameters)

doc

Attributes

PwBaseWorkflow

UpfData

aiida_sssp_workflow.workflows.evaluate._pressure.PwBaseWorkflow
aiida_sssp_workflow.workflows.evaluate._pressure.UpfData
aiida_sssp_workflow.workflows.evaluate._pressure.helper_get_hydrostatic_stress(output_trajectory, output_parameters)

doc

class aiida_sssp_workflow.workflows.evaluate._pressure.PressureWorkChain(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)

doc

setup_code_resource_options(self)

setup resource options and parallelization for PwCalculation from inputs

run_scf(self)

set the inputs and submit scf

inspect_scf(self)

inspect the result of scf calculation.