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Contents

aiida_crystal17.workflows.crystal_props package

Submodules

aiida_crystal17.workflows.crystal_props.base module

class aiida_crystal17.workflows.crystal_props.base.CryPropertiesWorkChain(*args, **kwargs)

Bases: aiida.engine.processes.workchains.workchain.WorkChain

A WorkChain to compute properties of a structure, using CRYSTAL.

Either a pre-computed wavefunction (fort.9) file, or inputs for a CryMainCalculation, should be supplied. Inputs for property calculations can then be added (currently available; doss, ech3).

Initialize inputs.

Here we strip any empty workspaces from the inputs. This is because, as of v1.0.0b6, supplying a builder object to submit/run will include empty namespaces, e.g. {'scf': {'metadata': {'options': {}}, 'basissets': {}}}. This is an issue for non-required namespaces, which have required ports, and will fail validation if these empty namespaces are present.

_abc_impl = <_abc_data object>

_cry_props = {'doss': <class 'aiida_crystal17.calculations.prop_doss.CryDossCalculation'>, 'ech3': <class 'aiida_crystal17.calculations.prop_ech3.CryEch3Calculation'>, 'ppan': <class 'aiida_crystal17.calculations.prop_ppan.CryPpanCalculation'>}

_scf_class

alias of aiida_crystal17.calculations.cry_main.CryMainCalculation

_scf_name = 'scf'

_wf_fname = 'fort.9'

check_inputs()

Check that necessary inputs have been supplied.

check_prop_calculations()

Check that the property calculations finished successfully.

check_scf_calculation()

Check that the SCF calculation finished successfully, and add the remote folder to the context.

check_wf_folder()

Check whether a wavefunction file has been supplied.

classmethod define(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)

on_terminated()

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

submit_prop_calculations()

Create and submit all property calculations.

submit_scf_calculation()

Create and submit an SCF calculation.

aiida_crystal17.workflows.crystal_props.base.expose_optional_inputs(spec, namespace, process_class, exclude=None)

aiida_crystal17.workflows.crystal_props.base.expose_ports(port, port_namespace, exclude)

aiida_crystal17.workflows.crystal_props.base.get_builder_rerun_scf(calc_node)

Create a populated builder, from a previously run CryMainCalculation.

aiida_crystal17.workflows.crystal_props.base.strip_empty_namespaces(data)

Create a dict, with no empty namespaces.

Module contents

aiida_crystal17.workflows.crystal_main package