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nanoHUB ensures that data is FAIR: findable, accessible, interoperable and reusable. Credit: nanoHUB

By Kimberly Mann Bruch, SDSC Communications

Imagine being able to access and run complex scientific simulations and data analysis workflows right from your web browser with just a few clicks. With the data generated and automatically organized and available, imagine being able to publish and share the simulation workflows with your community. Thanks to nanoHUB, a cutting-edge platform created by Purdue University and operated at the San Diego Supercomputer Center (SDSC) at UC San Diego, these imaginings are realities.

The latest development in the partnership between Purdue and SDSC is a capability called Sim2Ls (“simtools”). Created by Professor Ale Strachan, Martin Hunt, Daniel Mejia and Juan Carlos Verduzco at Purdue, along with Steven Clark at SDSC, Sim2Ls represents a new approach to FAIR workflows and data.

“nanoHUB has been around for almost two decades, however, only recently have we implemented the use of FAIR (findable, accessible, interoperable and reusable) principles with Sim2Ls,” said Strachan. “Sim2Ls is an approach to make science workflows and their results FAIR without requiring effort on the part of the user.”

Sim2Ls can be invoked from nearly any scripting language, and often it is used in conjunction with Jupyter notebooks to create and run simulations — from input declarations to output processing. Clark explained that developers specify inputs and outputs, along with their units and ranges, ensuring that simulations run smoothly and produce valid results. Sim2Ls runs are then stored in the nanoHUB simulation cache, eliminating the need for redundant computations. The results are then indexed into a queryable database. Importantly, Sim2Ls and their data have universal unique identifiers.

Users can access Sim2Ls through apps with graphical user interfaces or easily integrate them into their own scripted workflows. As a result, all simulation results can be automatically stored and tagged with complete metadata that allows both humans and machines to scan the results for entries relevant to their research and learning.

“nanoHUB isn't just about running simulations — it's also about making data FAIR,” said Michael Zentner, director of SDSC’s Sustainable Scientific Software Division. “By cataloging simulation data and storing it in a FAIR database, nanoHUB ensures that results can be easily retrieved, queried and reused by others.”