Logo pycalphad: Computational Thermodynamics

Al-Ni Phase Diagram (Dupin et al., 2001)

pycalphad is a Python library for computational thermodynamics using the CALPHAD method. Because pycalphad is still in the alpha phase of development, documentation is a work in progress.

The latest development version of the source code can be found on GitHub. The newest stable version can be found on PyPI.

Getting Help

Questions about installing and using pycalphad can be addressed in the pycalphad Google Group. Technical issues and bugs should be reported on on GitHub. A public chat channel is available on Gitter.


If you use pycalphad in your research, please consider citing the following work:

Otis, R. & Liu, Z.-K., (2017). pycalphad: CALPHAD-based Computational Thermodynamics in Python. Journal of Open Research Software. 5(1), p.1. DOI: http://doi.org/10.5334/jors.140


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.

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