Ejemplo n.º 1
0
    def get_sub_workchain_builder(self, scale_factor, previous_workchain=None):
        """Return the builder for the relax workchain."""
        structure = scale_structure(self.inputs.structure, scale_factor)
        process_class = WorkflowFactory(self.inputs.sub_process_class)

        builder = process_class.get_inputs_generator().get_builder(
            structure,
            previous_workchain=previous_workchain,
            **self.inputs.generator_inputs
        )
        builder._update(**self.inputs.get('sub_process', {}))  # pylint: disable=protected-access

        return builder
Ejemplo n.º 2
0
    def get_sub_workchain_builder(self, distance, previous_workchain=None):
        """Return the builder for the relax workchain."""
        molecule = set_distance(self.inputs.molecule, distance)
        process_class = WorkflowFactory(self.inputs.sub_process_class)

        builder = process_class.get_inputs_generator().get_builder(
            molecule,
            previous_workchain=previous_workchain,
            **self.inputs.generator_inputs
        )
        builder._update(**self.inputs.get('sub_process', {}))  # pylint: disable=protected-access

        distance_node = molecule.creator.inputs.distance

        return builder, distance_node