Materials Software and Data Group, Paul Scherrer Institut, Switzerland
Reproducible workflows with the AiiDA infrastructure
The AiiDA computational infrastructure is an open-source Python software package to help researchers with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data. In this talk, I start with an overview of AiiDA's features, focussing on concepts related to reproducibility and data sharing. Next, I present AiiDAlab, a Jupyter-based framework for developing GUI's to run AiiDA workflows and Materials Cloud, a web platform for sharing and exploring data in line with the FAIR principles.
In the second part of the talk, I present two examples of how AiiDA is used in the materials science community. The first is an extensive verification effort where we compare the equation of state calculated by 10 different quantum codes for 960 prototypical structures, calculated via a common workflow interface developed for AiiDA. Second, I discuss the Materials Cloud 3D database (MC3D), and recently developed workflows for screening the database for novel BCS superconductors using automated wannierization and the EPW code.