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
ChemTools is distributed under GPL License version 3 (GPLv3)
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 >= 1.9.1: 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/
To install HORTON with conda:
conda install -c theochem horton=2.1.0To install chemtools:
pip install .Check our website for more detailed installation guide
To run tests:
nosetests -v chemtoolsNew 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.
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.