aiida_sssp_workflow.workflows.verifications¶
All in one verification workchain
Module Contents¶
Classes¶
The verification workflow to run all test for the given pseudopotential |
Functions¶
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parse the pseudo info as a Dict |
Attributes¶
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aiida_sssp_workflow.workflows.verifications.DeltaFactorWorkChain¶
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aiida_sssp_workflow.workflows.verifications.ConvergenceCohesiveEnergy¶
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aiida_sssp_workflow.workflows.verifications.ConvergencePhononFrequencies¶
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aiida_sssp_workflow.workflows.verifications.ConvergencePressureWorkChain¶
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aiida_sssp_workflow.workflows.verifications.ConvergenceBandsWorkChain¶
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aiida_sssp_workflow.workflows.verifications.UpfData¶
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aiida_sssp_workflow.workflows.verifications.parse_pseudo_info(pseudo: UpfData)¶ parse the pseudo info as a Dict
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aiida_sssp_workflow.workflows.verifications.DEFAULT_PROPERTIES_LIST¶
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class
aiida_sssp_workflow.workflows.verifications.VerificationWorkChain(inputs: Optional[dict] = None, logger: Optional[logging.Logger] = None, runner: Optional[aiida.engine.runners.Runner] = None, enable_persistence: bool = True)¶ Bases:
aiida.engine.WorkChainThe verification workflow to run all test for the given pseudopotential
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_MAX_WALLCLOCK_SECONDS¶
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_ECUTWFC_LIST= [30, 35, 40, 45, 50, 55, 60, 65, 70, 75, 80, 90, 100, 120, 150]¶
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classmethod
define(cls, spec)¶ Define the specification of the process, including its inputs, outputs and known exit codes.
A metadata input namespace is defined, with optional ports that are not stored in the database.
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setup_code_resource_options(self)¶ setup resource options and parallelization for PwCalculation from inputs
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init_setup(self)¶ prepare inputs for all verification process
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run_verifications(self)¶ running all verification workflows
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report_and_results(self)¶ result
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on_terminated(self)¶ Clean the working directories of all child calculations if clean_workdir=True in the inputs.
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