def init_next_workchain(self):
"""Initialize the next workchain."""
# Elevate iteration index
self.ctx.iteration += 1
# Check that the context inputs exists
try:
self.ctx.inputs
except AttributeError:
raise ValueError(
'No input dictionary was defined in self.ctx.inputs')
# Take the exposed inputs and add them to the context input. This would
# be the inputs you supply to this workchain
self.ctx.inputs.update(self.exposed_inputs(self._next_workchain))
# We did not expose the structure as we would like to set this
# from the supplied structures input. Just choose any item in the
# structures dictionary and asign that to the next run.
item = random.choice(list(self.ctx.structures.keys()))
self.ctx.inputs.structure = self.ctx.structures.pop(item)
# Make sure we do not have any floating dict (convert to Dict etc.)
self.ctx.inputs = prepare_process_inputs(self.ctx.inputs)
def init_next_workchain(self):
"""Initialize the next workchain."""
try:
self.ctx.inputs
except AttributeError:
raise ValueError(
'No input dictionary was defined in self.ctx.inputs')
# Add exposed inputs
self.ctx.inputs.update(self.exposed_inputs(self._next_workchain))
# Make sure we do not have any floating dict (convert to Dict)
self.ctx.inputs = prepare_process_inputs(self.ctx.inputs)
def run_calculation(self):
"""Run a new calculation, taking the input dictionary from the context at self.ctx.inputs."""
self.ctx.iteration += 1
try:
unwrapped_inputs = self.ctx.inputs
except AttributeError:
raise ValueError(
'no calculation input dictionary was defined in self.ctx.inputs'
)
inputs = prepare_process_inputs(unwrapped_inputs)
running = self.submit(self._calculation, **inputs)
self.report('launching {}<{}> iteration #{}'.format(
self._calculation.__name__, running.pk, self.ctx.iteration)) # pylint: disable=not-callable
return self.to_context(calculations=append_(running))
def init_next_workchain(self):
"""Initialize the next workchain calculation."""
if not self.ctx.is_converged:
self.ctx.iteration += 1
try:
self.ctx.inputs
except AttributeError:
raise ValueError(
'no input dictionary was defined in self.ctx.inputs')
# Set structure
self.ctx.inputs.structure = self.ctx.current_structure
# Add exposed inputs
self.ctx.inputs.update(self.exposed_inputs(self._next_workchain))
# Make sure we do not have any floating dict (convert to Dict etc.)
self.ctx.inputs_ready = prepare_process_inputs(self.ctx.inputs,
namespaces=['verify'])