PyCalphad process

  • advanced sampling algorithms
  • SymPy: Symbolic computing in python, Custom models
  • calculate (): Calculate properties with independent ΞΎ
  • equilibrium (): Free energy minimization
  • runner-up (2nd place) NASA Software of the Year 2019, https://icb.nasa.gov

Download and install Anaconda: https://anaconda.com/download

Install PyCalphad: 

conda install -c pycalphad -c conda-forge pycalphad jupyter

Compose Jupyter Notebooks, https://jupyter.org/

Run Jupyter Notebooks on Binder, https://mybinder.org/

[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/phasesresearchlab/psu-matse580-2020/master?urlpath=lab)

Otis, R. A. & Liu, Z. K. PyCalphad: CALPHAD-based computational thermodynamics in Python. J. Open Res. Softw. 5, 1 (2017).

http://openresearchsoftware.metajnl.com/articles/10.5334/jors.140

 

J. Open Res. Softw. 5 (2017) 1