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 2021-03, Vol.42 (6), p.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:	Artikel
Sprache:	eng
Schlagworte:	basis set conversion Chemistry chemistry software development Chemistry, Multidisciplinary Computational chemistry Conversion data parsing Density file format conversion input file generation Interoperability JSON schema Libraries Molecular dynamics molecular mechanics Physical Sciences Quantum chemistry Science & Technology Software development Software packages theoretical chemistry Python library
Online-Zugang:	Volltext
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