tczorro / iodata

IOData

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

To install IOData using the conda package management system, install miniconda or anaconda first, and then:

# Create a horton3 conda environment. (optional, recommended)
conda create -n horton3
source activate horton3

# Install the stable release.
conda install -c theochem iodata

To install IOData with pip, you may want to create a virtual environment, and then:

# Install the stable release.
pip install qc-iodata

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