qc-chemtools 0.0.1a1

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

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. Visit ChemTools website for more information.

Citation

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.

Installation

To install ChemTools and its dependencies using,

# make a Python environment (with any tool you use, pyenv in this guide) and activate it
pyenv virtualenv chemtools_py313
pyenv activate chemtools_py313

# install HORTON 3 libraries
pip install git+https://github.com/theochem/iodata.git
pip install git+https://github.com/theochem/gbasis.git
pip install git+https://github.com/theochem/grid.git
pip install git+https://github.com/theochem/denspart.git

# install the correct version of dependencies
pip install numpy scipy==1.16.2 matplotlib

# clone the repository
git clone https://github.com/theochem/chemtools.git

# install Chemtools
cd chemtools
pip install -e .

Check our website for more detailed installation guide.

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.