qc-iodata 1.0.0a1.post80

Python Input and Output Library for Quantum Chemistry.

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

Dependencies

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

• Python >= 3.6: http://www.python.org/

• SciPy >= 0.11.0: http://www.scipy.org/

• NumPy >= 1.9.1: http://www.numpy.org/

• pytest >= 4.2.0: https://docs.pytest.org/

Installation

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