qc-iodata 1.0.0a3

Python Input and Output Library for Quantum Chemistry

About

IOData is a HORTON 3 module for input/output of quantum chemistry file formats. Documentation is here: https://iodata.readthedocs.io/en/latest/index.html

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: 458– 464.

Installation

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

python -m pip install qc-iodata

Note that there may still be a few API changes between the pre-release 1.0.0a3 and the upcoming stable release 1.0.0.

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