feos-gc-pcsaft
| Crates.io | feos-gc-pcsaft |
| lib.rs | feos-gc-pcsaft |
| version | 0.1.1 |
| created_at | 2022-04-24 15:32:49.678902+00 |
| updated_at | 2022-04-27 17:34:58.455095+00 |
| description | Implementation of the (heterosegmented) gc-PC-SAFT equation of state and corresponding Helmholtz energy functional. |
| homepage | https://github.com/feos-org |
| repository | https://github.com/feos-org/feos-gc-pcsaft |
| max_upload_size | |
| id | 573204 |
| size | 136,297 |
Gernot Bauer (g-bauer)
documentation
README
FeOs - gc-PC-SAFT
Implementation of the (heterosegmented) group contribution PC-SAFT equation of state12 and corresponding Helmholtz energy functional34 within the FeOs project. This project contains a Rust implementation as well as bindings to Python.
Usage in Python
If you want to use feos-gc-pcsaft in Python, take a look at the feos-repository. feos contains multiple equation of state implementations in a single, easy-to-use Python package.
FeOs
FeOs is a framework for equations of state and classical density function theory
You can learn more about the principles behind FeOs here.
Installation
Add this to your Cargo.toml
[dependencies]
feos-gc-pcsaft = "0.1"
Test building python wheel
From within a Python virtual environment with maturin installed, type
maturin build --release --out dist --no-sdist -m build_wheel/Cargo.toml
Footnotes
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J. Gross, O. Spuhl, F. Tumakaka and G. Sadowski (2003). Industrial & Engineering Chemistry Research, 42(6), 1266-1274. ↩
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E. Sauer, M. Stavrou and J. Gross (2014). Industrial & Engineering Chemistry Research, 53(38), 14854-14864. ↩
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J. Mairhofer, B. Xiao and J. Gross (2018). Fluid Phase Equilibria, 472, 117-127. ↩
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P. Rehner, B. Bursik and J. Gross (2021). Industrial & Engineering Chemistry Research, 60(19), 7111-7123. ↩