Develop and engage: Sustainable software tools for large-scale facilities using the Galaxy platform
Talk on Galaxy tools for muon experiments and catalysis research at the CECAM conference
The EuroScienceGateway (ESG) team, working in the UK to develop Galaxy tools for materials science gave a talk on develop and engage: Sustainable software tools for large-scale facilities using the Galaxy platform at the CECAM Psi-k Research Conference for Electronic-structure simulations for large-scale facilities: opportunities, challenges, and roadmaps.
This talk shows an example of how sustainable modelling software is developed at a national facility such as the Science and Technology Facilities Council in the UK; and shows the potential of the Galaxy platform.
Abstract
At present, the method comprises two strands: a) the development of theoretical models and sustainable tools for the interpretation of muon experiments; and b) the management of the computational workflows associated with the processing, and interpretation, of muon and x-ray absorption spectroscopy (XAS) experiments performed at the lab.
Galaxy (https://galaxyproject.org/) is an open, web-based platform for accessible, reproducible, and transparent computational research. And it is what is being used to manage the workflows associated with XAS and muon experiments.
In the first part of the talk, I will present some of the software tools developed for the modelling and interpretation of muon experiments [1],[2],[3],[4]. These tools are based on computing simulations, such as Density Functional theory simulations, and to improve their adoption within the muon community, we created associated Galaxy tools that are deployed in a Galaxy instance (https://muongalaxy.stfc.ac.uk/), which is hosted at the SCD.
In the second part of the talk, I will present the Galaxy tools associated with the processing of computational workflows related to catalysis research, which are also deployed in the Galaxy instance (https://muongalaxy.stfc.ac.uk/). The workflows studied in this case are used for processing X-ray absorption spectroscopy (XAS) data, which were obtained at the Diamond Light Source (https://www.diamond.ac.uk/) at the Science and Technologies Facilities Council in the UK. These XAS data are associated with catalysis experiments, and the workflows that we developed comprise a variety of data types and processing software.
The intention of this presentation is twofold: to show an example of how sustainable modelling software is developed at a national facility; and to show the potential of the Galaxy platform. In particular, I am interested in discussing how to lower the adoption barrier to diverse computing infrastructures. In this regard, I think that workflows can be thought of as a gateway: between professional researchers, with their software tools and data repositories, and the computational infrastructures potentially at their disposal.
References
[1]L. Liborio, S. Sturniolo, D. Jochym, The Journal of Chemical Physics, 148, (2018)
[2]S. Sturniolo, L. Liborio, The Journal of Chemical Physics, 153, (2020)
[3]S. Sturniolo, L. Liborio, E. Chadwick, J. Thomas, A. Mudaraddi, J. Phys.: Conf. Ser., 2462, 012017 (2023)
[4]S. Sturniolo, A. Hillier, X-Ray Spectrometry, 50, 180-196 (2020)