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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) Matplotlib, NumPy, SciPy, SymPy, Pandas, PyParsing, TinyDB

Optional Dependencies: Numexpr (calculation speed-up for multi-core CPUs)

For the latest stable release, use pip install pycalphad

IPython notebooks with examples are hosted on NBViewer. http://nbviewer.ipython.org/github/richardotis/pycalphad/tree/master/examples/

Full documentation is a work in progress. Most routines are documented in their docstrings, and example code can be found in the 'Examples' section.

Development has been made possible in part through NASA Space Technology Research Fellowship (NSTRF) grant NNX14AL43H, and is supervised by Prof. Zi-Kui Liu in the Department of Materials Science and Engineering at the Pennsylvania State University.