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Developing interoperable, accessible software via the atomic, molecular, and optical sciences gateway: A case study

Tom Wolcott^1,2, Klaus Bartschat³, Sudhakar Pamidighantam⁴

¹University of Maryland, College Park, Maryland 20742, USA.

The Journal of Chemical Physics

|October 3, 2024

Summary

This summary is machine-generated.

A new graphical user interface simplifies the complex B-Spline atomic R-Matrix (BSR) software for Atomic, Molecular, and Optical Science (AMOS) researchers. This tool enhances accessibility and productivity for computational AMO science on the AMOS Gateway.

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Area of Science:

Atomic, Molecular, and Optical (AMO) Science
Computational AMO Science
Cyberinfrastructure

Background:

The Atomic, Molecular, and Optical Science (AMOS) Gateway provides cyberinfrastructure for computational AMO science.
The B-Spline atomic R-Matrix (BSR) suite is a powerful computational tool available on the gateway.
BSR's complexity and workflow requirements limit its accessibility in the gateway's default setup.

Purpose of the Study:

To develop a graphical user interface (GUI) for the B-Spline atomic R-Matrix (BSR) suite.
To simplify the use of BSR codes on the AMOS Gateway.
To increase the accessibility and scientific productivity of AMO researchers and students.

Main Methods:

Development of a graphical user interface (GUI) tailored for the BSR suite.
Integration of the GUI with the existing AMOS Gateway cyberinfrastructure.
Focus on simplifying complex workflows and input file management for BSR.

Main Results:

A user-friendly graphical user interface for the BSR suite has been successfully developed.
The GUI significantly reduces the complexity of employing BSR codes on the AMOS Gateway.
The developed interface enhances the usability of BSR for a broader range of users.

Conclusions:

The BSR graphical user interface greatly simplifies the utilization of BSR on the AMOS Gateway.
This development expands access to advanced computational tools for the AMO science community.
The GUI is expected to boost scientific productivity and educational engagement in computational AMO science.