.. : IODATA is an input and output module for quantum chemistry. : : Copyright (C) 2011-2019 The IODATA Development Team : : This file is part of IODATA. : : IODATA is free software; you can redistribute it and/or : modify it under the terms of the GNU General Public License : as published by the Free Software Foundation; either version 3 : of the License, or (at your option) any later version. : : IODATA is distributed in the hope that it will be useful, : but WITHOUT ANY WARRANTY; without even the implied warranty of : MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the : GNU General Public License for more details. : : You should have received a copy of the GNU General Public License : along with this program; if not, see http://www.gnu.org/licenses/ : : --

IOData

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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 <https://doi.org/10.1002/jcc.26468>`__.

Installation

.. : To install IOData using the conda package management system, install : miniconda <https://conda.io/miniconda.html>__ or : anaconda <https://www.anaconda.com/download>__ first, and then: : : .. code-block:: bash : : # 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: : : .. code-block:: bash : : # Install the stable release. : pip install qc-iodata

In anticipation of the 1.0 release of IOData, install the latest git revision as follows:

.. code-block:: bash

python -m pip install git+https://github.com/theochem/iodata.git

Add the --user argument if you are not working in a virtual or conda environment. Note that there may be API changes between subsequent revisions.

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

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