How-to 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 SelfConsistentHubbardWorkChain makes use of three WorkChains, the PwBaseWorkChain for the scf calculation (namespace used is scf), the PwRelaxWorkChain for the (vc)relaxation part (namespace used is relax), and finally the HpWorkChain (namespace used is hubbard).