More detailed README

feos-org · prehner · Jan 12, 2022 · Jan 12, 2022 · Jan 12, 2022 · Jan 12, 2022
commit 2d3275f12ffd0defe4b96bd8d119d28fc9d05130
diff --git a/README.md b/README.md
@@ -1,7 +1,31 @@
-## Build
+# FeOs-PC-SAFT
 
-Develop:
+[![crate](https://img.shields.io/crates/v/feos-pcsaft.svg)](https://crates.io/crates/feos-pcsaft)
+[![documentation](https://docs.rs/feos-pcsaft/badge.svg)](https://docs.rs/feos-pcsaft)
+[![documentation](https://img.shields.io/badge/docs-github--pages-blue)](https://feos-org.github.io/feos/)
+
+Implementation of the PC(P)-SAFT equation of state[^gross2001][^gross2005][^gross2006] and Helmholtz energy functional[^sauer2016] in the FeOs framework.
+
+[parameters](parameters/README.md)
+
+[^gross2001]: [J. Gross and G. Sadowski (2001). *Industrial & Engineering Chemistry Research*, 40(4), 1244-1260.]([https:://](https://doi.org/10.1021/ie0003887))
+[^gross2005]: [J. Gross (2005). *AIChE Journal*, 51(9), 2556-2568.](https://doi.org/10.1002/aic.10502)
+[^gross2006]: [J. Gross and J. Vrabec (2006). *AIChE Journal*, 52(3), 1194-1204.](https://doi.org/10.1002/aic.10683)
+[^sauer2016]: [E. Sauer and J. Gross (2017). *Industrial & Engineering Chemistry Research*, 56(14), 4119-4135](https://doi.org/10.1021/acs.iecr.6b04551)
+
+## Installation
+
+Add this to your `Cargo.toml`
+
+```toml
+[dependencies]
+feos-pcsaft = "0.1"
+```
+
+## Test building python wheel
+
+From within a Python virtual environment with `maturin` installed, type
 
 ```
-maturin develop --release --cargo-extra-args="--features python --features openblas-system"
+maturin build --release --out dist --no-sdist -m build_wheel/Cargo.toml
 ```
diff --git a/parameters/README.md b/parameters/README.md
@@ -1,34 +1,34 @@
 # Parameters
 
 This directory contains files with parameters for PC-SAFT.
-The files named according to the pattern `NameYear.json` correspond to published parameters. The corresponding publication is provided in the `literature.bib` file.
+The files named according to the pattern `NameYear.json` correspond to published parameters. The corresponding publication is provided in the [`literature.bib`](literature.bib) file.
 
 - We provide *regular* PC-SAFT parameters, i.e. parameters for substances that are *not* described via group contribution (GC) methods.
 - Substances that can be described via GC approaches are given in `gc_substances.json` alongside their segment and bond information.
 - Segment SAFT parameters are given in files denoted as `NameYear_homo.json` or `NameYear_hetero.json` for homo-segmented and hetero-segmented GC methods, respectively.
 
 ## List of Substances with Segment Information
 
-|file|
-|-|
-`gc_substances.json` | GC segment parameters for homo segmented PC-SAFT |
+|file||
+|-|-|
+[`gc_substances.json`](gc_substances.json) | Chemical structure of substances to be used in group contribution methods |
 
 
 ## Regular Parameters
 
 |file|model|publication|
 |-|-|:-:|
-`gross2001.json` | non-associating and non-polar substances| [&#128279;](https://doi.org/10.1021/ie0003887)
-`gross2002.json` | associating substances | [&#128279;](https://doi.org/10.1021/ie010954d)
-`gross2005_fit.json` | quadrupolar substances, quadrupole adjusted in regression | [&#128279;](https://doi.org/10.1002/aic.10502)
-`gross2005_literature.json` | quadrupolar substances, quadrupole moment taken from literature | [&#128279;](https://doi.org/10.1002/aic.10502)
-`gross2006.json` | dipolar substances | [&#128279;](https://doi.org/10.1002/aic.10683)
-`rehner2020.json` | water and alcohols, with surface tension data included in the regression | [&#128279;](https://doi.org/10.1021/acs.jced.0c00684)
+[`gross2001.json`](gross2001.json) | non-associating and non-polar substances| [&#128279;](https://doi.org/10.1021/ie0003887)
+[`gross2002.json`](gross2002.json) | associating substances | [&#128279;](https://doi.org/10.1021/ie010954d)
+[`gross2005_fit.json`](gross2005_fit.json) | quadrupolar substances, quadrupole adjusted in regression | [&#128279;](https://doi.org/10.1002/aic.10502)
+[`gross2005_literature.json`](gross2005_literature.json) | quadrupolar substances, quadrupole moment taken from literature | [&#128279;](https://doi.org/10.1002/aic.10502)
+[`gross2006.json`](gross2006.json) | dipolar substances | [&#128279;](https://doi.org/10.1002/aic.10683)
+[`rehner2020.json`](rehner2020.json) | water and alcohols with surface tension data included in the regression | [&#128279;](https://doi.org/10.1021/acs.jced.0c00684)
 
 ## Group-Contribution Parameters
 
 |file|model|publication|
 |-|-|:-:|
-`sauer2014_homo.json` | GC segment parameters for homo segmented PC-SAFT | [&#128279;](https://doi.org/10.1021/ie502203w) |
-`sauer2014_hetero.json` | GC segment parameters for hetero segmented PC-SAFT | [&#128279;](https://doi.org/10.1021/ie502203w)
+[`sauer2014_homo.json`](sauer2014_homo.json) | GC segment parameters for homo segmented PC-SAFT | [&#128279;](https://doi.org/10.1021/ie502203w) |
+[`sauer2014_hetero.json`](sauer2014_hetero.json) | GC segment parameters for hetero segmented PC-SAFT | [&#128279;](https://doi.org/10.1021/ie502203w)
 
diff --git a/parameters/literature.bib b/parameters/literature.bib
@@ -32,7 +32,7 @@ @article{gross2005
   number   = {9},
   pages    = {2556-2568},
   keywords = {equation of state, polar, perturbation theory, mixtures, nonspherical molecules, SAFT},
-  doi      = {https://doi.org/10.1002/aic.10502},
+  doi      = {10.1002/aic.10502},
   url      = {https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.10502},
   eprint   = {https://aiche.onlinelibrary.wiley.com/doi/pdf/10.1002/aic.10502},
   year     = {2005}
@@ -45,7 +45,7 @@ @article{gross2006
   volume  = {52},
   number  = {3},
   pages   = {1194-1204},
-  doi     = {https://doi.org/10.1002/aic.10683},
+  doi     = {10.1002/aic.10683},
   url     = {https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.10683},
   eprint  = {https://aiche.onlinelibrary.wiley.com/doi/pdf/10.1002/aic.10683},
   year    = {2006}