def results(self):
"""Attach the output parameters and structure of the last workchain to the outputs."""
if self.ctx.is_converged and self.ctx.iteration <= self.inputs.max_meta_convergence_iterations.value:
self.report('workchain completed after {} iterations'.format(
self.ctx.iteration))
else:
self.report(
'maximum number of meta convergence iterations exceeded')
# Get the latest workchain, which is either the workchain_scf if it ran or otherwise the last regular workchain
try:
workchain = self.ctx.workchain_scf
structure = workchain.inp.structure
except AttributeError:
workchain = self.ctx.workchains[-1]
structure = workchain.out.output_structure
if 'group' in self.inputs:
# Retrieve the final successful PwCalculation through the output_parameters of the PwBaseWorkChain
try:
calculation = workchain.out.output_parameters.get_inputs(
node_type=PwCalculation)[0]
except (AttributeError, IndexError):
self.report(
'could not retrieve the last run PwCalculation to add to the result group'
)
else:
group, _ = Group.get_or_create(name=self.inputs.group.value)
group.add_nodes(calculation)
self.report(
"storing the final PwCalculation<{}> in the group '{}'".
format(calculation.pk, self.inputs.group.value))
self.out_many(self.exposed_outputs(workchain, PwBaseWorkChain))
self.out('output_structure', structure)
def results(self):
"""Attach the desired output nodes directly as outputs of the workchain."""
self.report('workchain succesfully completed')
self.out('scf_parameters',
self.ctx.workchain_scf.out.output_parameters)
self.out('band_parameters',
self.ctx.workchain_bands.out.output_parameters)
self.out('band_structure', self.ctx.workchain_bands.out.output_band)
if 'group' in self.inputs:
output_band = self.ctx.workchain_bands.out.output_band
group, _ = Group.get_or_create(name=self.inputs.group.value)
group.add_nodes(output_band)
self.report("storing the output_band<{}> in the group '{}'".format(
output_band.pk, self.inputs.group.value))
