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IOData : A python library for reading, writing, and converting computational chemistry file formats and generating input files
Author(s) -
Verstraelen Toon,
Adams William,
Pujal Leila,
Tehrani Alireza,
Kelly Braden D.,
Macaya Luis,
Meng Fanwang,
Richer Michael,
HernándezEsparza Raymundo,
Yang Xiaotian Derrick,
Chan Matthew,
Kim Taewon David,
CoolsCeuppens Maarten,
Chuiko Valerii,
VöhringerMartinez Esteban,
Ayers Paul W.,
HeidarZadeh Farnaz
Publication year - 2021
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26468
Subject(s) - python (programming language) , computer science , documentation , software , interoperability , scripting language , parsing , software engineering , file format , programming language , world wide web
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.