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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Veröffentlicht in:	Journal of computational chemistry Jg. 42; H. 6; S. 458 - 464
Hauptverfasser:	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
Format:	Journal Article
Sprache:	Englisch
Veröffentlicht:	Hoboken, USA John Wiley & Sons, Inc 05.03.2021 Wiley Subscription Services, Inc
Schlagworte:	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
Online-Zugang:	Volltext
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