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A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
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README.md

ChemTools

Python codecov Build Status License: GPL v3

About

ChemTools is a free and open source Python library for interpreting the results of quantum chemistry calculations. The goal of ChemTools is to provide a toolbox by which the quantitative output of electronic structure theory calculations can be expressed in chemical language. ChemTools provides easy-to-use core functionality to compute fundamental descriptors of conceptual quantum chemistry, together with a flexible set of utilities allowing scientists to easily test their own discoveries.

Website: https://chemtools.org

License

ChemTools is distributed under GPL License version 3 (GPLv3)

Dependencies

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

Installation

To install HORTON with conda:

conda install -c theochem horton=2.1.0

To install chemtools:

pip install .

Check our website for more detailed installation guide

Testing

To run tests:

nosetests -v chemtools

Development

New contributors of all programming levels are welcome to join us. You can follow our developer guidelines for detailed information about contributing code, building documentation and quality assurance.

Reference

In anticipation of the first announcement of ChemTools in a scientific journal, please reference ChemTools as follows:

  • F. Heidar-Zadeh, M. Richer, S. Fias, R.A. Miranda-Quintana, M. Chan, M. Franco-Perez, C. E. Gonzalez-Espinoza, T.D. Kim, C. Lanssens, A.H.G. Patel, X.D. Yang, E. Vohringer-Martinez, C. Cardenas, T. Verstraelen, and P. W. Ayers. An explicit approach to conceptual density functional theory descriptors of arbitrary order. Chem. Phys. Lett., 660:307–312, 2016. doi:10.1016/j.cplett.2016.07.039.
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