Computing multicomponent multiphase equilibria

equilipy is an open-source python package that offers multicomponent multiphase equilibrium calculations based on the CALPHAD (CALculation of PHAse Diagram) approach. With a set of Gibbs energy description (Thermochemical database) and input conditions (Composition, temperature, pressure), equilibrium phase configureation, amount, composition, and thermochemical properties can be obtained. equilipy uses the Gibbs energy descriptions furnished by THERMOCHIMICA with the modified Gibbs energy minimization algorithm initially proposed by de Capitani, C. and Brown, T.H.1

View Equilipy on GitHub

Quick Installation

Installation using pip is available for equilipy.

pip install equilipy

For detailed information, please see Install.

equilipy requires a Fortran compiler in the local environment. To install a Fortran compiler, please follow Preinstall.

Getting started

Example python scripts are given in Example. Running the example files are as simple as

python Example01_SingleEquilib.py

For details, check out Features and example.

Examples in equilipy uses polars dataframe for fast data processing. If you are using old CPUs, use pip install polars-lts-cpu. If you are using large dataset (> 4billion), use pip install polars-u64-idx. For details, check out Polars.

About the project

Equilipy is © 2024-2024 by U.S. Department of Energy.

License

Equilipy is distributed by an BSD 3-Clause License.

Code of Conduct

We as contributors and maintainers pledge to making participation in our project and our community a poisitive experiences for everyone.

View our Code of Conduct on our GitHub repository.

  1. de Capitani, C. and Brown, T.H., Geochimica et Cosmochimica Acta 51, (1987): 2639-2652. ↩