aiida_crystal17.workflows.crystal_props package¶
Submodules¶
aiida_crystal17.workflows.crystal_props.base module¶
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class
aiida_crystal17.workflows.crystal_props.base.
CryPropertiesWorkChain
(*args, **kwargs)[source]¶ 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>¶
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_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'>}¶
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_scf_class
¶ alias of
aiida_crystal17.calculations.cry_main.CryMainCalculation
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_scf_name
= 'scf'¶
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_wf_fname
= 'fort.9'¶
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check_scf_calculation
()[source]¶ Check that the SCF calculation finished successfully, and add the remote folder to the context.
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classmethod
define
(spec: aiida.engine.processes.process_spec.CalcJobProcessSpec)[source]¶
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aiida_crystal17.workflows.crystal_props.base.
expose_optional_inputs
(spec, namespace, process_class, exclude=None)[source]¶