Developing Interoperable, Accessible Software via the Atomic, Molecular, and Optical Sciences Gateway: A Case Study of the B-spline atomic R-Matrix code Graphical User Interface

Published

October 3, 2024

Author(s)

Barry I. Schneider, kathryn hamilton, Sudhakar Pamidighantam, Tom Wolcott

Abstract

The Atomic, Molecular, and Optical Science Gateway\citeamosgateway} is a comprehensive cyber\-infrastructure for research and educational activities in computational AMO science. The \hbox$B$-Spline} atomic \hbox$R$-Matrix} (BSR) suite of programs is scienc gatewayone of several computer programs currently available on the gateway. It is an excellent example of how the gateway increases the scientific productivity of AMOS users. While the suite is available to be used in batch mode, its complexity does not make it well-suited to the approach taken in the gateway's default setup. The complexity originates from the need to execute many different computations and to construct generally complex workflows, requiring numerous input files that must be used in a specific sequence. The BSR graphical user interface (GUI) described in this paper was developed to considerably simplify employing the BSR codes on the gateway, making BSR available to a large group of researchers and students interested in AMO science.

Citation

Journal of Chemical Physics

Pub Type

Journals

Download Paper

https://doi.org/10.1063/5.0221420

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Keywords

science gateway computational atomic, molecular and optical physics, computational physics

Citation

Schneider, B. , Hamilton, K. , Pamidighantam, S. and Wolcott, T. (2024), Developing Interoperable, Accessible Software via the Atomic, Molecular, and Optical Sciences Gateway: A Case Study of the B-spline atomic R-Matrix code Graphical User Interface, Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0221420, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=958121 (Accessed December 13, 2024)