Release v0.1.0 (#2)

* Release v0.1.0

* fix module name and bonds

* add basic documentation

.github/workflows/release.yml

@@ -0,0 +1,24 @@
+name: Release
+
+on:
+  push:
+    tags: ["v*"]
+
+jobs:
+  release-crates-io:
+    name: Release crates.io
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions-rs/toolchain@v1
+        with:
+          profile: minimal
+          toolchain: stable
+          override: true
+      - uses: actions-rs/cargo@v1
+        with:
+          command: login
+          args: ${{ secrets.CRATES_IO_TOKEN }}
+      - uses: actions-rs/cargo@v1
+        with:
+          command: publish

.github/workflows/test.yml

@@ -15,8 +15,6 @@ jobs:
 
     steps:
       - uses: actions/checkout@v2
-      - name: Install openBLAS
-        run: sudo apt-get install -y libopenblas-dev
       - name: Build
         run: cargo build --release
       - name: Run tests

.github/workflows/wheels.yml

@@ -0,0 +1,81 @@
+name: Build Wheels
+on:
+  push:
+    branches: [main]
+  pull_request:
+    branches: [main]
+jobs:
+  linux:
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+        with:
+          python-version: 3.9
+      - name: Build Wheels
+        uses: messense/maturin-action@v1
+        with:
+          maturin-version: latest
+          manylinux: auto
+          command: build
+          args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
+      - name: Upload wheels
+        uses: actions/upload-artifact@v2
+        with:
+          name: dist
+          path: dist
+  macos:
+    runs-on: macos-latest
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+        with:
+          python-version: 3.9
+          architecture: x64
+      - name: Install Rust toolchain
+        uses: actions-rs/toolchain@v1
+        with:
+          toolchain: stable
+          profile: minimal
+          default: true
+      - name: Build wheels - x86_64
+        uses: messense/maturin-action@main
+        with:
+          target: x86_64
+          args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
+      - name: Build wheels - universal2
+        uses: messense/maturin-action@main
+        with:
+          args: --release --universal2 --out dist --no-sdist -m build_wheel/Cargo.toml
+      - name: Upload wheels
+        uses: actions/upload-artifact@v2
+        with:
+          name: dist
+          path: dist
+  windows:
+    runs-on: windows-latest
+    strategy:
+      matrix:
+        target: [x64, x86]
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+        with:
+          python-version: 3.9
+          architecture: ${{ matrix.target }}
+      - name: Install Rust toolchain
+        uses: actions-rs/toolchain@v1
+        with:
+          toolchain: stable
+          profile: minimal
+          default: true
+      - name: Build wheels
+        uses: messense/maturin-action@main
+        with:
+          target: ${{ matrix.target }}
+          args: --release --out dist --no-sdist -m build_wheel/Cargo.toml
+      - name: Upload wheels
+        uses: actions/upload-artifact@v2
+        with:
+          name: dist
+          path: dist

CHANGELOG.md

@@ -0,0 +1,11 @@
+# Changelog
+All notable changes to this project will be documented in this file.
+
+The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
+and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
+
+## [Unreleased]
+
+## [0.1.0] - 2022-04-22
+### Added
+- Initial release

Cargo.toml

@@ -4,10 +4,6 @@ version = "0.1.0"
 authors = ["Philipp Rehner <prehner@ethz.ch>", "Gernot Bauer <bauer@itt.uni-stuttgart.de>"]
 edition = "2018"
 
-[lib]
-name = "feos_gc_pcsaft"
-crate-type = ["rlib", "cdylib"]
-
 [dependencies]
 quantity = "0.5"
 feos-core = "0.2"
@@ -22,15 +18,12 @@ lazy_static = "1.4.0"
 thiserror = "1.0"
 petgraph = "0.6"
 numpy = { version = "0.16", optional = true }
+pyo3 = { version = "0.16", optional = true }
 
 [dev-dependencies]
 approx = "0.4"
 
-[dependencies.pyo3]
-version = "0.16"
-features = ["extension-module", "abi3", "abi3-py37"]
-optional = true
-
 [features]
 default = []
 python = ["pyo3", "numpy", "feos-dft/python"]
+micelles = []

README.md

@@ -0,0 +1,39 @@
+# FeOs - gc-PC-SAFT
+
+[![crate](https://img.shields.io/crates/v/feos-gc-pcsaft.svg)](https://crates.io/crates/feos-gc-pcsaft)
+[![documentation](https://docs.rs/feos-gc-pcsaft/badge.svg)](https://docs.rs/feos-gc-pcsaft)
+[![documentation](https://img.shields.io/badge/docs-github--pages-blue)](https://feos-org.github.io/feos/)
+
+Implementation of the (heterosegmented) group contribution PC-SAFT equation of state[^gross2003][^sauer2014] and corresponding Helmholtz energy functional[^mairhofer2018][^rehner2021] 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](https://github.com/feos-org/feos). `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](https://feos-org.github.io/feos/).
+
+## Installation
+
+Add this to your `Cargo.toml`
+
+```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
+```
+
+[^gross2003]: [J. Gross, O. Spuhl, F. Tumakaka and G. Sadowski (2003). *Industrial & Engineering Chemistry Research*, 42(6), 1266-1274.](https://doi.org/10.1021/ie020509y)
+[^sauer2014]: [E. Sauer, M. Stavrou and J. Gross (2014). *Industrial & Engineering Chemistry Research*, 53(38), 14854-14864.](https://doi.org/10.1021/ie502203w)
+[^mairhofer2018]: [J. Mairhofer, B. Xiao and J. Gross (2018). *Fluid Phase Equilibria*, 472, 117-127.](https://doi.org/10.1016/j.fluid.2018.05.016)
+[^rehner2021]: [P. Rehner, B. Bursik and J. Gross (2021). *Industrial & Engineering Chemistry Research*, 60(19), 7111-7123.](https://doi.org/10.1021/acs.iecr.1c00169)

build_wheel/Cargo.toml

@@ -0,0 +1,16 @@
+[package]
+name = "feos_gc_pcsaft"
+version = "0.1.0"
+authors = ["Philipp Rehner <prehner@ethz.ch", "Gernot Bauer <bauer@itt.uni-stuttgart.de>"]
+edition = "2021"
+
+[lib]
+crate-type = ["cdylib"]
+
+[dependencies]
+quantity = "0.5"
+feos-core = "0.2"
+feos-dft = "0.2"
+feos-gc-pcsaft = { path = "..", features = ["python", "micelles"] }
+pyo3 = { version = "0.16", features = ["extension-module", "abi3", "abi3-py37"] }
+numpy = "0.16"

src/python/dft.rs → build_wheel/src/dft.rs

@@ -1,14 +1,13 @@
-use super::parameter::*;
-use crate::dft::GcPcSaftFunctional;
-use crate::impl_micelle_profile;
-use crate::micelles::*;
 use feos_core::*;
 use feos_dft::adsorption::*;
 use feos_dft::fundamental_measure_theory::FMTVersion;
 use feos_dft::interface::*;
 use feos_dft::python::*;
 use feos_dft::solvation::*;
 use feos_dft::*;
+use feos_gc_pcsaft::micelles::*;
+use feos_gc_pcsaft::python::*;
+use feos_gc_pcsaft::*;
 use numpy::*;
 use pyo3::exceptions::PyValueError;
 use pyo3::prelude::*;
@@ -21,22 +20,53 @@ use std::rc::Rc;
 ///
 /// Parameters
 /// ----------
-/// parameters: GcPcSaftFunctionalParameters
-///     The set of gc-PC-SAFT parameters.
+/// parameters: GcPcSaftParameters
+///     The set of PC-SAFT parameters.
+/// fmt_version: FMTVersion, optional
+///     The specific variant of the FMT term. Defaults to FMTVersion.WhiteBear
+/// max_eta : float, optional
+///     Maximum packing fraction. Defaults to 0.5.
+/// max_iter_cross_assoc : unsigned integer, optional
+///     Maximum number of iterations for cross association. Defaults to 50.
+/// tol_cross_assoc : float
+///     Tolerance for convergence of cross association. Defaults to 1e-10.
 ///
 /// Returns
 /// -------
 /// GcPcSaftFunctional
 #[pyclass(name = "GcPcSaftFunctional", unsendable)]
-#[pyo3(text_signature = "(parameters)")]
+#[pyo3(
+    text_signature = "(parameters, fmt_version, max_eta, max_iter_cross_assoc, tol_cross_assoc)"
+)]
 #[derive(Clone)]
 pub struct PyGcPcSaftFunctional(pub Rc<DFT<GcPcSaftFunctional>>);
 
 #[pymethods]
 impl PyGcPcSaftFunctional {
     #[new]
-    fn new(parameters: PyGcPcSaftFunctionalParameters) -> Self {
-        Self(Rc::new(GcPcSaftFunctional::new(parameters.0.clone())))
+    #[args(
+        fmt_version = "FMTVersion::WhiteBear",
+        max_eta = "0.5",
+        max_iter_cross_assoc = "50",
+        tol_cross_assoc = "1e-10"
+    )]
+    fn new(
+        parameters: PyGcPcSaftFunctionalParameters,
+        fmt_version: FMTVersion,
+        max_eta: f64,
+        max_iter_cross_assoc: usize,
+        tol_cross_assoc: f64,
+    ) -> Self {
+        let options = GcPcSaftOptions {
+            max_eta,
+            max_iter_cross_assoc,
+            tol_cross_assoc,
+        };
+        Self(Rc::new(GcPcSaftFunctional::with_options(
+            parameters.0,
+            fmt_version,
+            options,
+        )))
     }
 }
 
@@ -57,7 +87,7 @@ impl_solvation_profile!(GcPcSaftFunctional);
 impl_micelle_profile!(GcPcSaftFunctional);
 
 #[pymodule]
-pub fn gc_pcsaft_dft(_: Python<'_>, m: &PyModule) -> PyResult<()> {
+pub fn dft(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyGcPcSaftFunctional>()?;
     m.add_class::<PyState>()?;
     m.add_class::<PyPhaseDiagram>()?;
@@ -74,6 +104,5 @@ pub fn gc_pcsaft_dft(_: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PySolvationProfile>()?;
     m.add_class::<FMTVersion>()?;
     m.add_class::<PyMicelleProfile>()?;
-
     Ok(())
 }

src/python/eos.rs → build_wheel/src/eos.rs

@@ -1,7 +1,6 @@
-use super::parameter::PyGcPcSaftEosParameters;
-use crate::eos::{GcPcSaft, GcPcSaftOptions};
-use feos_core::EquationOfState;
 use feos_core::*;
+use feos_gc_pcsaft::python::PyGcPcSaftEosParameters;
+use feos_gc_pcsaft::{GcPcSaft, GcPcSaftOptions};
 use numpy::convert::ToPyArray;
 use numpy::{PyArray1, PyArray2};
 use pyo3::exceptions::PyValueError;
@@ -11,6 +10,24 @@ use quantity::si::*;
 use std::collections::HashMap;
 use std::rc::Rc;
 
+/// Initialize PC-SAFT equation of state.
+///
+/// Parameters
+/// ----------
+/// parameters : GcPcSaftParameters
+///     The parameters of the gc-PC-Saft equation of state to use.
+/// max_eta : float, optional
+///     Maximum packing fraction. Defaults to 0.5.
+/// max_iter_cross_assoc : unsigned integer, optional
+///     Maximum number of iterations for cross association. Defaults to 50.
+/// tol_cross_assoc : float
+///     Tolerance for convergence of cross association. Defaults to 1e-10.
+///
+/// Returns
+/// -------
+/// GcPcSaft
+///     The gc-PC-SAFT equation of state that can be used to compute thermodynamic
+///     states.
 #[pyclass(name = "GcPcSaft", unsendable)]
 #[pyo3(text_signature = "(parameters, max_eta, max_iter_cross_assoc, tol_cross_assoc)")]
 #[derive(Clone)]
@@ -35,22 +52,22 @@ impl PyGcPcSaft {
             max_iter_cross_assoc,
             tol_cross_assoc,
         };
-        Self(Rc::new(GcPcSaft::with_options(
-            parameters.0.clone(),
-            options,
-        )))
+        Self(Rc::new(GcPcSaft::with_options(parameters.0, options)))
     }
 }
 
+impl_equation_of_state!(PyGcPcSaft);
+impl_virial_coefficients!(PyGcPcSaft);
+
 impl_state!(GcPcSaft, PyGcPcSaft);
 impl_state_molarweight!(GcPcSaft, PyGcPcSaft);
 impl_phase_equilibrium!(GcPcSaft, PyGcPcSaft);
 
-pub fn gc_pcsaft_eos(_: Python<'_>, m: &PyModule) -> PyResult<()> {
+#[pymodule]
+pub fn eos(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyGcPcSaft>()?;
     m.add_class::<PyState>()?;
     m.add_class::<PyPhaseDiagram>()?;
     m.add_class::<PyPhaseEquilibrium>()?;
-
     Ok(())
 }