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).
| Dependency | Version | Required | Libraries |
|---|---|---|---|
| Fortran | - | Yes | - |
| Python | 3.9+ | Yes | numpy, wheel, meson, ninja |
Because Equilipy uses Fortran subroutines a Fortran compiler needs to be available in the local envirionment. To install GNU Fortran, following command may be used for Ubuntu and Debian,
sudo apt-get install gfortran
for MacOS,
brew install gcc
for Windows, check out MinGW-w64.
Equilipy also requires Python version 3.9 and above. The Fortran backend needs to be compiled through the f2py module in numpy which requires meson and ninja. The wheel library is used for packaging. These can both be installed through pip.
Here is the procedure to install Equilipy:
- Clone the repository
git clone https://github.com/ORNL/Equilipy.git
- Install dependant packages using pip.
pip install numpy wheel meson ninja
- Create wheels
python setup.py bdist_wheel --dist-dir=./wheelhouse
Note that on macOS it may be necessary to explicitly use GNU gcc instead of the Apple clang gcc. For example, with a brew installation, export CC before calling setup.py:
export CC=/usr/local/Cellar/gcc/*/bin/gcc-*
- Install from .whl file
pip install wheelhouse/equilipy-*.whl
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. Running the first example is as simple as:
cd example/
python Example01_SingleEquilib.py