Groen, D;
Bhati, A;
Suter, JJ;
Hetherington, J;
Zasada, SJ;
Coveney, PV;
(2015)
FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures.
Computer Physics Communications
10.1016/j.cpc.2016.05.020.
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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 resources, including HPC and distributed machines, 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.
| Type: | Article |
|---|---|
| Title: | FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1016/j.cpc.2016.05.020 |
| Publisher version: | http://dx.doi.org/10.1016/j.cpc.2016.05.020 |
| Language: | English |
| Additional information: | © 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1503394 |
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