IOData : A python library for reading, writing, and converting computational chemistry file formats and generating input files Academic Article uri icon

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  • 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.


  • 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
  • Heidar‐Zadeh, Farnaz

publication date

  • March 5, 2021