aiida_hubbard.workflows.hp.main

Work chain to run a Quantum ESPRESSO hp.x calculation.

Module Contents

Classes

HpWorkChain

Work chain to run a Quantum ESPRESSO hp.x calculation.

Functions

validate_inputs(inputs, _)

Validate the top level namespace.

Attributes

HpBaseWorkChain
HpParallelizeAtomsWorkChain

aiida_hubbard.workflows.hp.main.HpBaseWorkChain

aiida_hubbard.workflows.hp.main.HpParallelizeAtomsWorkChain

aiida_hubbard.workflows.hp.main.validate_inputs(inputs, _)

Validate the top level namespace.

class aiida_hubbard.workflows.hp.main.HpWorkChain(inputs: dict | None = None, logger: logging.Logger | None = None, runner: aiida.engine.runners.Runner | None = None, enable_persistence: bool = True)

Bases: aiida.engine.WorkChain, aiida_quantumespresso.workflows.protocols.utils.ProtocolMixin

Work chain to run a Quantum ESPRESSO hp.x calculation.

If the parallelize_atoms input is set to True, the calculation will be parallelized over the Hubbard atoms by running the HpParallelizeAtomsWorkChain. When parallelizing over atoms, if the parallelize_qpoints is True, each HpParallelizeAtomsWorkChain will be parallelized over its perturbations (q points) running the HpParallelizeQpointsWorkChain. Otherwise a single HpBaseWorkChain will be launched that will compute every Hubbard atom, and every q point in serial.

Important

q point parallelization is only possible when parallelization over atoms is performed.

classmethod define(spec)

Define the process specification.

classmethod get_protocol_filepath()

Return pathlib.Path to the .yaml file that defines the protocols.

classmethod get_builder_from_protocol(code, protocol=None, parent_scf_folder=None, overrides=None, options=None, **_)

Return a builder prepopulated with inputs selected according to the chosen protocol.

Parameters:

• code – the Code instance configured for the quantumespresso.hp plugin.

• protocol – protocol to use, if not specified, the default will be used.

• parent_scf_folder – the parent RemoteData of the respective SCF calcualtion.

• overrides – optional dictionary of inputs to override the defaults of the protocol.

• options – A dictionary of options that will be recursively set for the metadata.options input of all the CalcJobs that are nested in this work chain.

Returns:

a process builder instance with all inputs defined ready for launch.

validate_qpoints()

Validate the inputs related to q-points.

Either an explicit KpointsData with given mesh/path, or a desired q-points distance should be specified. In the case of the latter, the KpointsData will be constructed for the input StructureData using the create_kpoints_from_distance calculation function.

should_parallelize_atoms()

Return whether the calculation should be parallelized over atoms.

run_base_workchain()

Run the HpBaseWorkChain.

run_parallel_workchain()

Run the HpParallelizeAtomsWorkChain.

inspect_workchain()

Verify that the child workchain has finished successfully.

results()

Retrieve the results from the completed sub workchain.

on_terminated()

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