Contents

aiida_sssp_workflow.workflows.evaluate._phonon_frequencies

WorkChain calculate phonon frequencies at Gamma

Module Contents

Classes

PhononFrequenciesWorkChain

WorkChain to calculate cohisive energy of input structure

Attributes

PwBaseWorkflow

PhBaseWorkflow

UpfData

aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PwBaseWorkflow
aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhBaseWorkflow
aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.UpfData
class aiida_sssp_workflow.workflows.evaluate._phonon_frequencies.PhononFrequenciesWorkChain(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)

validate structure and set pseudos

setup_code_resource_options(self)

setup resource options and parallelization for PwCalculation and PhCalculation from inputs

run_scf(self)

set the inputs and submit scf

inspect_scf(self)

inspect the result of scf calculation if fail do not continue.

run_ph(self)

set the inputs and submit ph calculation to get quantities for phonon evaluation

inspect_ph(self)

inspect the result of ph calculation.

results(self)

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