HORTON is a free and open-source electronic-structure package written primarily in Python 3 with some underlying C++ components. While HORTON’s development has been mainly directed by the research interests of its leading contributing groups, it is designed to be easily modified, extended, and used by other developers of quantum chemistry methods or post-processing techniques. Most importantly, HORTON adheres to modern principles of software development, including modularity, readability, flexibility, comprehensive documentation, automatic testing, version control, and quality-assurance protocols. This article explains how the principles and structure of HORTON have evolved since we started developing it more than a decade ago. We review the features and functionality of the latest HORTON release (version 2.3) and discuss how HORTON is evolving to support electronic structure theory research for the next decade.
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28 April 2024
Research Article|
April 23 2024
The tale of HORTON: Lessons learned in a decade of scientific software development
Special Collection:
Modular and Interoperable Software for Chemical Physics
Matthew Chan
;
Matthew Chan
(Software, Writing – review & editing)
1
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
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Toon Verstraelen
;
Toon Verstraelen
a)
(Conceptualization, Funding acquisition, Project administration, Software, Writing – review & editing)
2
Center for Molecular Modeling (CMM), Ghent University
, Technologiepark-Zwijnaarde 46, B-9052 Ghent, Belgium
a)Authors to whom correspondence should be addressed: Toon.Verstraelen@ugent.be; evohringer@udec.cl; farnaz.heidarzadeh@queensu.ca; and ayers@mcmaster.ca
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Alireza Tehrani
;
Alireza Tehrani
(Software, Writing – review & editing)
3
Department of Chemistry, Queen’s University
, Kingston, Ontario K7L-3N6, Canada
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Michelle Richer
;
Michelle Richer
(Software, Writing – review & editing)
1
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
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Xiaotian Derrick Yang;
Xiaotian Derrick Yang
(Software, Writing – review & editing)
1
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
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Taewon David Kim
;
Taewon David Kim
(Software, Writing – review & editing)
1
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
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Esteban Vöhringer-Martinez
;
Esteban Vöhringer-Martinez
a)
(Conceptualization, Funding acquisition, Project administration, Software, Writing – review & editing)
4
Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad de Concepción
, 4070371 Concepción, Chile
a)Authors to whom correspondence should be addressed: Toon.Verstraelen@ugent.be; evohringer@udec.cl; farnaz.heidarzadeh@queensu.ca; and ayers@mcmaster.ca
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Farnaz Heidar-Zadeh
;
Farnaz Heidar-Zadeh
a)
(Conceptualization, Funding acquisition, Project administration, Software, Validation, Writing – original draft, Writing – review & editing)
3
Department of Chemistry, Queen’s University
, Kingston, Ontario K7L-3N6, Canada
a)Authors to whom correspondence should be addressed: Toon.Verstraelen@ugent.be; evohringer@udec.cl; farnaz.heidarzadeh@queensu.ca; and ayers@mcmaster.ca
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Paul W. Ayers
Paul W. Ayers
a)
(Conceptualization, Funding acquisition, Project administration, Software, Writing – original draft, Writing – review & editing)
1
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
a)Authors to whom correspondence should be addressed: Toon.Verstraelen@ugent.be; evohringer@udec.cl; farnaz.heidarzadeh@queensu.ca; and ayers@mcmaster.ca
Search for other works by this author on:
a)Authors to whom correspondence should be addressed: Toon.Verstraelen@ugent.be; evohringer@udec.cl; farnaz.heidarzadeh@queensu.ca; and ayers@mcmaster.ca
J. Chem. Phys. 160, 162501 (2024)
Article history
Received:
January 08 2024
Accepted:
February 28 2024
Citation
Matthew Chan, Toon Verstraelen, Alireza Tehrani, Michelle Richer, Xiaotian Derrick Yang, Taewon David Kim, Esteban Vöhringer-Martinez, Farnaz Heidar-Zadeh, Paul W. Ayers; The tale of HORTON: Lessons learned in a decade of scientific software development. J. Chem. Phys. 28 April 2024; 160 (16): 162501. https://doi.org/10.1063/5.0196638
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