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. Visit ChemTools website for more information.
Please use the following citation when using ChemTools in your research:
L. Pujal, A. Tehrani, and F. Heidar-Zadeh. ChemTools: Gain Chemical Insight from Quantum Chemistry Calculations. In Conceptual Density Functional Theory: Towards A New Chemical Reactivity Theory (Editor: Shubin Liu), Wiley, 2022; pp 649-661.
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.
To install ChemTools and its dependencies using Anaconda,
# make a conda environment and activate it
conda create -n qcdevs python=3.7
conda activate qcdevs
# install HORTON and Git-LFS
conda install -c theochem horton
conda install -c conda-forge git-lfs
# run HORTON's tests
nosetests -v horton
# Option 1) install ChemTools without getting the source code
pip install git+https://github.com/theochem/iodata.git
# Option 2) install ChemTools from source code
git clone https://github.com/theochem/iodata.git
cd chemtools
pip install -e .
# run ChemTool's tests
nosetests -v chemtoolsCheck our website for more detailed installation guide.
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.