IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files

IOData is a free and open‐source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane‐wave density‐functional‐theory software programs. In addition, IOData supports a flexible framework for generating input files f...

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Vydáno v:Journal of computational chemistry Ročník 42; číslo 6; s. 458 - 464
Hlavní autoři: Verstraelen, Toon, Adams, William, Pujal, Leila, Tehrani, Alireza, Kelly, Braden D., Macaya, Luis, Meng, Fanwang, Richer, Michael, Hernández‐Esparza, Raymundo, Yang, Xiaotian Derrick, Chan, Matthew, Kim, Taewon David, Cools‐Ceuppens, Maarten, Chuiko, Valerii, Vöhringer‐Martinez, Esteban, Ayers, Paul W., Heidar‐Zadeh, Farnaz
Médium: Journal Article
Jazyk:angličtina
Vydáno: Hoboken, USA John Wiley & Sons, Inc 05.03.2021
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Témata:
basis set conversion
chemistry software development
Computational chemistry
Conversion
data parsing
Density
file format conversion
input file generation
Interoperability
JSON schema
Libraries
Molecular dynamics
molecular mechanics
Quantum chemistry
Software development
Software packages
theoretical chemistry Python library
chemistry software development
JSON schema
input file generation
molecular mechanics
quantum chemistry
data parsing
theoretical chemistry Python library
basis set conversion
computational chemistry
file format conversion
ISSN:0192-8651, 1096-987X, 1096-987X
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Popis
Shrnutí:IOData is a free and open‐source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane‐wave density‐functional‐theory software programs. In addition, IOData supports a flexible framework for generating input files for various software packages. While designed and released for stand‐alone use, its original purpose was to facilitate the interoperability of various modules in the HORTON and ChemTools software packages with external (third‐party) molecular quantum chemistry and solid‐state density‐functional‐theory packages. IOData is designed to be easy to use, maintain, and extend; this is why we wrote IOData in Python and adopted many principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. This article is the official release note of the IOData library.
Bibliografie:Funding information
Fondo Nacional de Desarrollo Científico y Tecnológico; Fonds Wetenschappelijk Onderzoek; Natural Sciences and Engineering Research Council of Canada; Queen's University Research Initiation Grant; Canada Research Chairs, Compute Canada, and CANARIE; Max‐Planck Society; PCI CONICYT Instituto Max Planck For Terrestrial Microbiology Marburg MPG190003; CONICYT/FONDECYT/REGULAR/FOLIO, Grant/Award Number: 1200369; Research Board of Ghent University (BOF)
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ISSN:0192-8651
1096-987X
1096-987X
DOI:10.1002/jcc.26468