IOData

About

IOData is a HORTON 3 module for input/output of quantum chemistry file
formats. Documentation is here: https://iodata.readthedocs.io/ or
https://iodata.qcdevs.org/

Citation

Please use the following citation in any publication using IOData
library:

"IOData: A python library for reading, writing, and converting
computational chemistry file formats and generating input files.",
T. Verstraelen, W. Adams, L. Pujal, A. Tehrani, B. D. Kelly,
L. Macaya, F. Meng, M. Richer, R. Hernandez‐Esparza, X. D. Yang, M. Chan,
T. D. Kim, M. Cools‐Ceuppens, V. Chuiko, E. Vohringer‐Martinez,
P. W. Ayers, F. Heidar‐Zadeh,
J Comput. Chem. 2021, 42(6), 458--464.

Installation

In anticipation of the 1.0 release of IOData, install the latest
pre-release as follows:

bashCopy
python -m pip install qc-iodata

Note that there may still be a few API changes between the pre-release
1.0.0a4 and the upcoming stable release 1.0.0.

See https://iodata.readthedocs.io/en/latest/install.html for full details.

Contributing

We welcome contributions of all kinds, such as new features,
improvements, bug fixes, and documentation clarifications. Please read
our Contributor Guide and
Code of Conduct
for more details.