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 Wiley Subscription Services, Inc
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
On-line přístup:	Získat plný text
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