theochem/iodata

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Python
License
GNU Lesser Genera...
Created over 7 years ago
Updated 3 months ago

theochem/iodata

theochem

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Python library for reading, writing, and converting computational chemistry file formats and generating input files.

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

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

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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