ChemTools

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,

• Python >= 2.7, < 3.0: http://www.python.org/ (Also install development files.)
• PIP >= 7.0: https://pip.pypa.io/ (Not required in some scenarios but never bad to have.)
• SciPy >= 0.11.0: http://www.scipy.org/
• NumPy >= 1.16.0: http://www.numpy.org/
• SymPy >= 0.7.1: http://code.google.com/p/sympy/
• Matplotlib >= 1.0: http://matplotlib.org/
• Nosetests >= 1.1.2: http://readthedocs.org/docs/nose/en/latest/
• HORTON >= 2.0.1: http://theochem.github.io/horton/2.0.1/index.html
• LFS >= 2.0.1: https://git-lfs.github.com/

Installation

To install HORTON and Git-LFS with conda:

conda install -c theochem horton=2.1.0
conda install -c conda-forge git-lfs

To install chemtools:

pip install -e .

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.

Acknowledgements

This software was developed using funding from a variety of international sources including, but not limited to: Canarie, the Canada Research Chairs, Compute Canada, the European Union's Horizon 2020 Marie Sklodowska-Curie Actions (Individual Fellowship No 800130), the Foundation of Scientific Research--Flanders (FWO), McMaster University, the National Fund for Scientific and Technological Development of Chile (FONDECYT), the Natural Sciences and Engineering Research Council of Canada (NSERC), the Research Board of Ghent University (BOF), and Sharcnet.