eprintid: 1503394 rev_number: 35 eprint_status: archive userid: 608 dir: disk0/01/50/33/94 datestamp: 2016-07-07 15:34:34 lastmod: 2021-09-19 23:49:57 status_changed: 2016-07-07 15:34:34 type: article metadata_visibility: show creators_name: Groen, D creators_name: Bhati, A creators_name: Suter, JJ creators_name: Hetherington, J creators_name: Zasada, SJ creators_name: Coveney, PV title: FabSim: facilitating computational research through automation on large-scale and distributed e-infrastructures ispublished: pub divisions: UCL divisions: B04 divisions: C06 divisions: F56 note: © 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/). 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. date: 2015-05-30 date_type: published official_url: http://dx.doi.org/10.1016/j.cpc.2016.05.020 oa_status: green full_text_type: pub language: eng primo: open primo_central: open_green verified: verified_manual elements_id: 1093636 doi: 10.1016/j.cpc.2016.05.020 lyricists_name: Bhati, Agastya lyricists_name: Coveney, Peter lyricists_name: Hetherington, James lyricists_name: Suter, James lyricists_id: APABH78 lyricists_id: PCOVE58 lyricists_id: JHETH53 lyricists_id: JSUTE05 actors_name: Barczynska, Patrycja actors_id: PBARC91 actors_role: owner full_text_status: public publication: Computer Physics Communications citation: 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 <https://doi.org/10.1016/j.cpc.2016.05.020>. Green open access document_url: https://discovery.ucl.ac.uk/id/eprint/1503394/1/1-s2.0-S0010465516301448-main.pdf