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

Wolcott, Tom; Bartschat, Klaus; Pamidighantam, Sudhakar; Schneider, Barry I.; Hamilton, Kathryn R.

doi:10.1063/5.0221420

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Research Article| October 03 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

Special Collection: Modular and Interoperable Software for Chemical Physics

Tom Wolcott

0009-0003-0823-9286

;

Tom Wolcott

(Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing)

¹

University of Maryland

, College Park, Maryland 20742,

USA

²

Applied and Computational Mathematics Division, NIST

, Gaithersburg, Maryland 20899,

USA

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Klaus Bartschat

0000-0001-6215-5014

;

Klaus Bartschat

(Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing)

³

Department of Physics and Astronomy, Drake University

, Des Moines, Iowa 50311,

USA

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Sudhakar Pamidighantam

0000-0002-6247-7504

;

Sudhakar Pamidighantam

(Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Visualization, Writing – original draft, Writing – review & editing)

⁴

Center for Artificial Intelligence in Science and Engineering, Institute for Data Engineering and Science, Georgia Institute of Technology

, North Avenue Atlanta, Georgia 30332,

USA

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Barry I. Schneider

0000-0001-8510-499X

;

Barry I. Schneider ^a)

(Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Writing – original draft, Writing – review & editing)

²

Applied and Computational Mathematics Division, NIST

, Gaithersburg, Maryland 20899,

USA

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Kathryn R. Hamilton

0000-0002-8245-0122

Kathryn R. Hamilton ^b)

(Conceptualization, Data curation, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Writing – original draft, Writing – review & editing)

⁵

Department of Physics, University of Colorado Denver

, Denver, Colorado 80204,

USA

b)Author to whom correspondence should be addressed: [email protected]

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Author & Article Information

Tom Wolcott

^{^{https://orcid.org/0009-0003-0823-9286}}

^1,2

,

Klaus Bartschat

^{^{https://orcid.org/0000-0001-6215-5014}}

³

,

Sudhakar Pamidighantam

^{^{https://orcid.org/0000-0002-6247-7504}}

⁴

,

Barry I. Schneider

^{^{https://orcid.org/0000-0001-8510-499X}}

^2,a)

,

Kathryn R. Hamilton

^{^{https://orcid.org/0000-0002-8245-0122}}

^5,b)

¹

University of Maryland

, College Park, Maryland 20742,

USA

²

Applied and Computational Mathematics Division, NIST

, Gaithersburg, Maryland 20899,

USA

³

Department of Physics and Astronomy, Drake University

, Des Moines, Iowa 50311,

USA

⁴

Center for Artificial Intelligence in Science and Engineering, Institute for Data Engineering and Science, Georgia Institute of Technology

, North Avenue Atlanta, Georgia 30332,

USA

⁵

Department of Physics, University of Colorado Denver

, Denver, Colorado 80204,

USA

b)Author to whom correspondence should be addressed: [email protected]

Note: This paper is part of the JCP Special Topic on Modular and Interoperable Software for Chemical Physics.

^a)

Deceased

J. Chem. Phys. 161, 132501 (2024)

https://doi.org/10.1063/5.0221420

CHORUS

The Atomic, Molecular, and Optical Science (AMOS) Gateway is a comprehensive cyberinfrastructure for research and educational activities in computational AMO science. The B-Spline atomic R-Matrix (BSR) suite of programs is one of several computer programs currently available on the gateway. It is an excellent example of the gateway’s potential to increase 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 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.

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