pycalphad is a free and open-source Python library for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria within the CALPHAD method. It provides routines for reading Thermo-Calc TDB files and for solving the multi-component, multi-phase Gibbs energy minimization problem.
The purpose of this project is to provide any interested people the ability to tinker with and improve the nuts and bolts of CALPHAD modeling without having to be a computer scientist or expert programmer.
For assistance in setting up your Python environment and/or collaboration opportunities, please contact the author by e-mail or on GitHub.
pycalphad is licensed under the MIT License. See LICENSE.txt for details.
Required Dependencies: Python 2.7+ or 3.3+ (Python 2.6 is not supported) NumPy, SciPy, SymPy, Pandas, PyParsing, TinyDB
Optional Dependencies: Matplotlib (plotting), Theano (calculation speed-up in some situations)
IPython notebooks with examples are hosted on NBViewer. http://nbviewer.ipython.org/github/richardotis/pycalphad/tree/master/examples/