AiiDA Common Workflows: Turn-Key Solutions for High-Throughput Materials Simulations

Overview

Explore the AiiDA common workflows project in this 25-minute presentation. Learn about DFT materials simulations, challenges in high-throughput computing, and data provenance. Discover the AiiDA plugin framework and registry, and understand the need for turn-key solutions in computational materials science. Delve into code interoperability through common workflow interfaces, examining key features like common inputs and outputs in the relaxation workflow. Understand how input generators and Python submission scripts make workflows both easy to use and customizable. Get insights into future plans, including the second phase of collaboration. Explore accessibility options through Quantum Mobile and Materials Cloud. Gain a comprehensive overview of AiiDA's capabilities and its impact on streamlining materials simulations.

Syllabus

Intro
Outline
DFT materials simulations
Challenges in high-throughput computing
Data provenance
AiiDA plugin framework
AiiDA plugin registry
The need for turn-key solutions
The common workflow project
Code interoperability: common workflow interfaces
Key Features
Common inputs, common outputs: the common relaxation workflow
How to make it easy, but also optionally customizable? The input generator
Submission script in python
Current plans: second phase of collaboration
Accessibility: Quantum Mobile
Running in Quantum Mobile
Accessibility: Materials Cloud
AiiDA and Materials Cloud teams
Summary
Thank you for your attention!