Grid is a free and open-source Python library for constructing numerical grids to integrate, interpolate, and differentiate functions (e.g., molecular properties), with a strong emphasis on facilitating these operations in computational chemistry and conceptual density functional theory. Although designed, maintained, and released as a stand-alone Python library, Grid was originally developed for molecular integration, interpolation, and solving the Poisson equation in the HORTON and ChemTools packages. Grid is designed to be easy to use, extend, and maintain; this is why we use Python and adopt many principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. We leverage popular scientific packages, such as NumPy and SciPy, to ensure high efficiency and optimized performance in grid development. This article is the official release note of the Grid library showcasing its unique functionality and scope.
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7 May 2024
Research Article|
May 03 2024
Grid: A Python library for molecular integration, interpolation, differentiation, and more Available to Purchase
Special Collection:
Modular and Interoperable Software for Chemical Physics
Alireza Tehrani
;
Alireza Tehrani
(Software, Validation, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Queen’s University
, Kingston, Ontario K7L-3N6, Canada
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Xiaotian Derrick Yang;
Xiaotian Derrick Yang
a)
(Software, Validation)
2
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
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Marco Martínez-González
;
Marco Martínez-González
a)
(Software, Validation, Writing – review & editing)
2
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
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Leila Pujal
;
Leila Pujal
(Software, Writing – review & editing)
1
Department of Chemistry, Queen’s University
, Kingston, Ontario K7L-3N6, Canada
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Raymundo Hernández-Esparza
;
Raymundo Hernández-Esparza
(Software, Writing – review & editing)
2
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
3
Leadership Computing Facility, Argonne National Laboratory
, Lemont, Illinois 60439, USA
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Matthew Chan
;
Matthew Chan
(Software)
2
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
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Esteban Vöhringer-Martinez
;
Esteban Vöhringer-Martinez
b)
(Conceptualization, Funding acquisition, Software, Writing – review & editing)
4
Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad de Concepcíon
, 4070371 Concepción, Chile
b)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]; and [email protected]
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Toon Verstraelen
;
Toon Verstraelen
b)
(Conceptualization, Funding acquisition, Software, Writing – review & editing)
5
Center for Molecular Modeling (CMM), Ghent University
, Technologiepark 46, B-9052 Zwijnaarde, Belgium
b)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]; and [email protected]
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Paul W. Ayers
;
Paul W. Ayers
b)
(Conceptualization, Funding acquisition, Software, Supervision, Writing – original draft, Writing – review & editing)
2
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
b)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]; and [email protected]
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Farnaz Heidar-Zadeh
Farnaz Heidar-Zadeh
b)
(Conceptualization, Funding acquisition, Software, Supervision, Writing – original draft, Writing – review & editing)
1
Department of Chemistry, Queen’s University
, Kingston, Ontario K7L-3N6, Canada
b)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]; and [email protected]
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Alireza Tehrani
1
Xiaotian Derrick Yang
2,a)
Marco Martínez-González
2,a)
Leila Pujal
1
Raymundo Hernández-Esparza
2,3
Matthew Chan
2
Esteban Vöhringer-Martinez
4,b)
Toon Verstraelen
5,b)
Paul W. Ayers
2,b)
Farnaz Heidar-Zadeh
1,b)
1
Department of Chemistry, Queen’s University
, Kingston, Ontario K7L-3N6, Canada
2
Department of Chemistry and Chemical Biology, McMaster University
, Hamilton, Ontario L8S-4L8, Canada
3
Leadership Computing Facility, Argonne National Laboratory
, Lemont, Illinois 60439, USA
4
Departamento de Físico Química, Facultad de Ciencias Químicas, Universidad de Concepcíon
, 4070371 Concepción, Chile
5
Center for Molecular Modeling (CMM), Ghent University
, Technologiepark 46, B-9052 Zwijnaarde, Belgium
b)Authors to whom correspondence should be addressed: [email protected]; [email protected]; [email protected]; and [email protected]
a)
Co-first authors.
J. Chem. Phys. 160, 172503 (2024)
Article history
Received:
February 02 2024
Accepted:
April 02 2024
Citation
Alireza Tehrani, Xiaotian Derrick Yang, Marco Martínez-González, Leila Pujal, Raymundo Hernández-Esparza, Matthew Chan, Esteban Vöhringer-Martinez, Toon Verstraelen, Paul W. Ayers, Farnaz Heidar-Zadeh; Grid: A Python library for molecular integration, interpolation, differentiation, and more. J. Chem. Phys. 7 May 2024; 160 (17): 172503. https://doi.org/10.1063/5.0202240
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