An interactive tutorial will be given on using pycalphad and ESPEI. Pycalphad and ESPEI are free and open-source software written in Python. Pycalphad is a computational thermodynamics library implementing the CALPHAD method and features the ability to develop custom Gibbs energy and property models. ESPEI uses pycalphad as a calculation engine for automating CALPHAD database development.
Workshop attendees will use pycalphad to calculate multicomponent equilibria, plot phase and property diagrams, and implement a custom model for the Gibbs energy. Participants will be guided through the automated CALPHAD modeling of a binary system using ESPEI. The modeling tutorial will include a discussion on the input data format and how to use and contribute to the existing ESPEI data repository.
Finally, ESPEI will be used to generate parameters for the system and optimize them using Markov Chain Monte Carlo.
Attendees should download and install the Anaconda Python distribution from https://www.anaconda.com/download/ on the computer they will bring to the workshop. ESPEI and pycalphad will be installed during the workshop, but installation instructions are also available at http://espei.org and https://pycalphad.org. No programming experience is required.