Computational Workflows in Materials Science
At the MaX Centre of Excellence, computational workflows play a central role in modern materials science research. Workflows are structured collections of interdependent tasks, often involving the execution of simulation codes or specific modules within them. The interdependence arises from the data flow, where the output of one task serves as the input for the next, enabling progression through complex calculations.
By automating and managing these intricate chains of computations, workflows increase efficiency, reproducibility, and scalability in scientific research. MaX Centre of Excellence leverages advanced workflow management tools, ensuring that quantum materials simulations and large-scale calculations are executed efficiently, reproducibly, and in a fully automated manner, supporting innovation in computational materials design.
Exascale Computing and Scientific Workflows
Exascale computing opens new opportunities and challenges for scientific workflows in computational materials science. These next-generation machines provide extraordinary processing power, but their full potential depends on well-designed workflows that efficiently coordinate numerous, often large, computational tasks while managing complex data flows. Exascale systems alleviate traditional resource constraints, enabling workflows to maintain a coherent data store in a single location. This minimizes data transfers between systems and maximizes computational efficiency, allowing researchers to run large-scale HPC simulations with improved reproducibility and scalability. Well-optimized exascale workflows are essential for unlocking breakthroughs in quantum materials modeling and other advanced scientific research areas.
Exascale-oriented workflows
MaX Centre of Excellence designs and develops exascale-oriented workflows to automatically drive simulation codes and orchestrate tasks, fully leveraging HPC at the exascale. Core tools in this ecosystem include AiiDA, which provides comprehensive workflow management with provenance tracking, and HyperQueue, which ensures efficient task scheduling and distribution. Additional components, such as ZeroMQ for data exchange and format converters, support the creation of scalable and effective workflows. These exascale-optimised workflows enhance reproducibility, maximise computational efficiency, and enable researchers to tackle large-scale quantum materials simulations and other complex materials science computations with unprecedented performance.