FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures

TL;DR

FabSim is a flexible toolkit that automates computational tasks across large-scale and distributed e-infrastructures, enhancing research productivity in various scientific disciplines.

Contribution

It introduces a systematic, adaptable automation framework for managing computational workflows on HPC and distributed resources.

Findings

Improved efficiency in cerebrovascular bloodflow simulations

Streamlined modeling of clay-polymer nanocomposites

Facilitated ligand-protein binding affinity calculations

Abstract

We present FabSim, a toolkit developed to simplify a range of computational tasks for researchers in diverse disciplines. FabSim is flexible, adaptable, and allows users to perform a wide range of tasks with ease. It also provides a systematic way to automate the use of resourcess, including HPC and distributed resources, and to make tasks easier to repeat by recording contextual information. To demonstrate this, we present three use cases where FabSim has enhanced our research productivity. These include simulating cerebrovascular bloodflow, modelling clay-polymer nanocomposites across multiple scales, and calculating ligand-protein binding affinities.