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Python Input and Output Library for Quantum Chemistry.

Project description

Travis Conda Pypi Codecov Version CondaVersion License


IOData is a HORTON 3 module for input/output of quantum chemistry file formats. Documentation is here:


The following dependencies will be necessary for IOData to build properly,


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

$ conda create -n iodata_env
$ source activate iodata_env
(iodata_env) $ conda install -c theochem iodata

See for full details.

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