pycalphad

CALPHAD tools for designing thermodynamic models, calculating phase diagrams and investigating phase equilibria.

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Project description

Join the chat at https://gitter.im/pycalphad/pycalphad

Note: Unsolicited pull requests are _happily_ accepted!

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 using the issue tracker on GitHub.

pycalphad is licensed under the MIT License. See LICENSE.txt for details.

Required Dependencies:

Python 3.7+
matplotlib, numpy, scipy, symengine, xarray, pyparsing, tinydb

Installation

See Installation Instructions.

Examples

Jupyter notebooks with examples are available on NBViewer and pycalphad.org.

Documentation

See the documentation on pycalphad.org.

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.

Citing

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

Acknowledgements

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. We would also like to acknowledge technical assistance on array computations from Denis Lisov.

Project details

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Project links

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Release history Release notifications | RSS feed

0.11.1

Oct 22, 2025

0.11.0

Aug 9, 2024

0.10.5

Jul 12, 2024

0.10.4.post1

Jan 30, 2024

This version

0.10.3

Sep 13, 2023

0.10.2

Feb 14, 2023

0.10.1

May 25, 2022

0.10.0

Feb 21, 2022

0.9.2

Aug 12, 2021

0.9.1

Aug 8, 2021

0.9.0

Jun 7, 2021

0.8.5

May 21, 2021

0.8.4

Oct 28, 2020

0.8.3

Mar 31, 2020

0.8.2

Mar 7, 2020

0.8.1.post1

Nov 28, 2019

0.8.1

Nov 28, 2019

0.8

May 31, 2019

0.7.1.post2

Nov 15, 2018

0.7.1.post1

Nov 15, 2018

0.7.1

Nov 15, 2018

0.7

Mar 20, 2018

0.6.1

Dec 5, 2017

0.6

Nov 26, 2017

0.5.2.post1

Aug 10, 2017

0.5.2

Aug 10, 2017

0.5.1

May 12, 2017

0.5

May 5, 2017

0.4.2

Aug 26, 2016

0.4.1

Aug 8, 2016

0.4

Aug 4, 2016

0.3.6

Jun 1, 2016

0.3.5

May 14, 2016

0.3.4

Apr 28, 2016

0.3.3

Apr 21, 2016

0.3.2

Feb 23, 2016

0.3.1

Feb 18, 2016

0.3

Feb 17, 2016

0.2.5

Dec 22, 2015

0.2.4

Nov 18, 2015

0.2.3

Nov 9, 2015

0.2.2

Oct 17, 2015

0.2.1

Sep 10, 2015

0.2

Aug 23, 2015

0.1.1.post1

Apr 10, 2015

0.1.1

Apr 9, 2015

0.0.1

Nov 10, 2014

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pycalphad 0.10.3

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