1. What is AiiDA?

AiiDA is designed to meet the challenges of high-throughput computational materials science, by providing a framework for the automation of workflows, the management of complex data, and the integration of external codes.

Workflow design

AiiDA provides a powerful scripting API for the composition of workflows, potentially integrating multiple external code computations with advanced error handling capabilities.

Workflow execution

AiiDA provides a scalable workflow engine, which can execute thousands of workflows in parallel and interface with remote high-performance computing clusters.

Data management

Data is stored reliably and efficiently, with a focus on the flow of data (its provenance), and searchability.

Extensibility

AiiDA provides a flexible plugin system to extend the core functionality, with support for external codes, databases, and other features.

Plugins are available for many quantum chemical codes:

Reproducibility

With the defined workflows and stored data, it is possible to reproduce the results of a calculation, or to continue a workflow from a previous state.

Shareability

AiiDA workflows and data can be shared with others, by exporting them to a portable archive format.

This can be used to share workflows with collaborators, or to publish workflows and data on to cloud archives such as Materials Cloud.