Understand the input/builder structure

In AiiDA the CalcJobs and WorkChains have usually nested inputs and different options on how to run the calculation and/or workflows. To understand the nested input structure of CalcJobs/Workflows, we made them available in a clickable fashion in the topics section.

Moreover, it could be useful to understand the expose inputs/outputs mechanism used in AiiDA for workflows, which guarantees a modular design. This means that the workflows can use the inputs of other workflows or calculations, and specify them under a new namespace.

This is the case for many workflows in this package. For example, the DielectricWorkChain makes use of the PwBaseWorkChain for the scf calculation, for which the inputs can be specified in the namespace scf (have a look at its inputs structure here). The same happens also for the PhononWorkChain

Then, one can go further with a next level on nesting, i.e. we can use the DielectricWorkChain in an other workflow. This happens for the HarmonicWorkChain and the IRamanSpectraWorkChain, for which its inputs are defined via the dielectric namespace.

This “trick” can continue over and over, allowing one to always be able to reuse written workflows in other more complex workflows.