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. (1987).
Check out documentation for further description.
| Dependency | Version | Required | Libraries |
|---|---|---|---|
| Fortran | - | Yes | - |
| Python | 3.9+ | Yes | numpy, wheel, meson, ninja |
Installation using pip is available for Equilipy.
pip install equilipy
The following features are currently available.
- Single condition equilibrium calculations
- Batch equilibrium calculations
- Scheil-Gulliver solidification
- Phase selection
For details, check out the example directory and Features and Examples
Examples in Equilipy uses polars dataframe for fast data processing. In particular, example 3 requires fastexcel as the optional dependancy in polars.
Install fastexcel via
pip install fastexcel
Additionally, if you are using large dataset (> 4billion), install
pip install polars-u64-idx
If you are using old CPUs, install
pip install polars-lts-cpu
For details, check out polars dependencies.