Superancillary equations for PC-SAFT

This repository provides runnable, reproducible code for fitting superancillary equations for the PC-SAFT equation of state

By Ian Bell, NIST (ian.bell@nist.gov)

The outputs of running the fitting are included in the repository, but the build files (needed for Visual Studio/ninja/make, etc.) and binaries are not.

Building and running

On windows, standard cmake commands executed from this a shell in the folder containing this file will do the job:

cd bld
cmake ..
cmake --build . --config Release
Release\fitmain
Release\fittest
Release\fitbench

On WSL2 in vscode, running on an ubuntu 20.04 image, the C++ build tools will pick up the correct building arguments if you open this folder in the WSL2 image and have installed the C++ build tools in the WSL2 image. Then:

• Select the Build configuration (Debug, Release)
• Select the target (fitmain)
• Build & run
• The outputs will be in the output folder at completion

On linux, similar to windows:

cd build
cmake .. -DCMAKE_BUILD_TYPE=Release
cmake --build .
./fitmain
./fittest
./fitbench

Python package

To build the python package:

python setup.py bdist_wheel

to build the binary wheel, which can then be installed with pip

Plotting

To ensure complete reproducibility, the script used to generate the figures is also included in this repository: make_figures.py

License

See LICENSE file