Description:
qciodata 1.0.0a4
About
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/
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.
License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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