def finalize(self):
"""
Retrieve and output results.
"""
for strain in self.inputs.strain_strengths:
suffix = get_suffix(strain)
calc = self.ctx['tbextraction' + suffix]
for label, node in get_outputs_dict(calc).items():
self.out(label + suffix, node)
def finalize(self):
"""
Add the optimization results to the outputs.
"""
self.report('Add optimization results to outputs.')
optimal_calc = orm.load_node(
self.ctx.optimization.outputs.optimal_process_uuid.value)
self.report('Adding optimal window to outputs.')
self.out('window', optimal_calc.inputs.window)
self.report("Adding outputs of the optimal calculation.")
self.out_many(get_outputs_dict(optimal_calc))
self.report('Finished!')
def run_optimize_dft_tb(self):
"""
Run the tight-binding optimization for each strained structure.
"""
apply_strains_outputs = get_outputs_dict(self.ctx.apply_strains)
tocontext_kwargs = {}
for strain in self.inputs.strain_strengths:
key = 'tbextraction' + get_suffix(strain)
structure_key = get_structure_key(strain)
symmetries_key = get_symmetries_key(strain)
tocontext_kwargs[key] = self.submit(
OptimizeFirstPrinciplesTightBinding,
structure=apply_strains_outputs[structure_key],
symmetries=apply_strains_outputs[symmetries_key],
**self.exposed_inputs(OptimizeFirstPrinciplesTightBinding))
return ToContext(**tocontext_kwargs)
def finalize(self):
"""
Add the outputs from the evaluation workflow.
"""
self.report("Adding outputs from model evaluation workflow.")
self.out_many(get_outputs_dict(self.ctx.model_evaluation_wf))
def finalize(self):
"""
Add the evaluation outputs.
"""
self.report("Retrieving model evaluation outputs.")
self.out_many(get_outputs_dict(self.ctx.model_evaluation_wf))
def finalize(self):
"""
Add the outputs of the window_search sub-workflow.
"""
self.report("Adding outputs from WindowSearch workflow.")
self.out_many(get_outputs_dict(self.ctx.window_search))