Journal article
IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files
Abstract
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 …
Authors
Verstraelen T; Adams W; Pujal L; Tehrani A; Kelly BD; Macaya L; Meng F; Richer M; Hernández‐Esparza R; Yang XD
Journal
Journal of Computational Chemistry, Vol. 42, No. 6, pp. 458–464
Publisher
Wiley
Publication Date
March 5, 2021
DOI
10.1002/jcc.26468
ISSN
0192-8651