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/
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.
In anticipation of the 1.0 release of IOData, install the latest pre-release as follows:
python -m pip install qc-iodataNote 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.
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.