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Summary

The two examples covered in this tutorial only scratch the surface of the capabilities of AiiDA. For example, more complex chains of tasks can be created which compose an entire workflow, ranging from the generation of structures, over their optimization, to large-scale molecular dynamics simulations and subsequent evaluation steps. In computational research, the concept of provenance is incredibly helpful: Not only does it ensure good scientific practice, it also aids data exchange and data publication in the spirit of open and transparent science.

Nevertheless, obtaining an overview of AiiDA's many functionalities requires some time and effort. It also adds an additional layer of abstraction to any calculation which has to be kept in mind when digging for the reason why a calculation failed. However, AiiDA offers very advanced features to track the status of a calculation and report the reason for its failure (be it the underlying electronic structure code, the scheduler, or ASE/AiiDA itself) back to the user.

Currently Tested Functionalities

Functionality Tested? Working?
Single Point Calculations Yes Yes
Geometry optimizations Yes Yes
IO-Sockets Yes Yes
AimsCube files Yes No
Parse Band Structures No ?
Parse DOS No ?