pyCRS: a python wrapper around FastSigma and PropPrediction

The pyCRS python library wraps two utility programs (FastSigma and PropPrediction) that are useful in thermodynamic calculations. Future releases will incorporate more functionality.

There are a number of other template scripts and helpful examples of pyCRS functionality in the examples section of this documentation. This section is one of the easiest ways to get started with the package.

pyCRS contents

Classes

Molecule

This class stores inforation about a molecule and serves as the main interface for accessing estimated properties.

Submodules

FastSigma	This submodule provides an interface to the FastSigma program.
PropPred	An interface to the PropPred program for the prediction of physical properties.
Input	This submodule provides functions used to initialize a pyCRS.Molecule.
Output	This submodule provides functions to write output in kf format.