JOURNAL ARTICLE

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 In: Journal of Chemical Physics, 2024, v. 161, n. 13. P. 1 1 of 3

  • Database: Academic Search Ultimate 2 of 3

  • Authored By: Wolcott, Tom; Bartschat, Klaus; Pamidighantam, Sudhakar; Schneider, Barry I.; Hamilton, Kathryn R. 3 of 3

Abstract

This article focuses on the Atomic, Molecular, and Optical Science (AMOS) Gateway, a cyberinfrastructure platform designed to facilitate computational research and education in AMO science by providing access to multiple software suites, including the B-Spline atomic R-Matrix (BSR) code. The BSR suite, known for its complexity due to numerous interdependent modules and input files, has been integrated into the AMOS Gateway with a newly developed graphical user interface that simplifies its use for both novice and advanced users. The interface supports ready-made and chained task workflows, enabling users to perform multi-step calculations and connect different software suites hosted on the gateway, thereby enhancing accessibility and interoperability. The gateway also provides access to high-performance computing resources and aims to democratize AMO computational science by expanding the user base beyond local developers and facilitating educational use.

Additional Information

  • Source:Journal of Chemical Physics. 2024/10, Vol. 161, Issue 13, p1
  • Document Type:Article
  • Subject Area:Computer Science
  • Publication Date:2024
  • ISSN:0021-9606
  • DOI:10.1063/5.0221420
  • Accession Number:180155582
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