Release v0.5.0 (#178)

CHANGELOG.md

@@ -5,6 +5,8 @@ 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]
+
+## [0.5.0] - 2023-10-20
 ### Added
 - Added `IdealGasModel` enum that collects all implementors of the `IdealGas` trait. [#158](https://github.com/feos-org/feos/pull/158)
 - Added `feos.ideal_gas` module in Python from which (currently) `Joback` and `JobackParameters` are available. [#158](https://github.com/feos-org/feos/pull/158)
@@ -21,7 +23,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Moved `molar_weight` impls to `Residual` due to removal of `MolarWeight` trait. [#177](https://github.com/feos-org/feos/pull/158)
 
 ### Packaging
-- Updated `num-dual` dependency to 0.7. [#137](https://github.com/feos-org/feos/pull/137)
+- Updated `quantity` dependency to 0.7.
+- Updated `num-dual` dependency to 0.8. [#137](https://github.com/feos-org/feos/pull/137)
+- Updated `numpy` and `PyO3` dependencies to 0.20.
 
 ## [0.4.3] - 2023-03-20
 - Python only: Release the changes introduced in `feos-core` 0.4.2.

Cargo.toml

@@ -1,8 +1,8 @@
 [package]
 name = "feos"
-version = "0.4.3"
+version = "0.5.0"
 authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>", "Philipp Rehner <prehner@ethz.ch>"]
-edition = "2018"
+edition = "2021"
 readme = "README.md"
 license = "MIT OR Apache-2.0"
 description = "FeOs - A framework for equations of state and classical density functional theory."
@@ -22,12 +22,12 @@ members = ["feos-core", "feos-dft", "feos-derive"]
 crate-type = ["rlib", "cdylib"]
 
 [dependencies]
-quantity = { version = "0.6", optional = true }
-num-dual = "0.7"
-feos-core = { version = "0.4", path = "feos-core" }
-feos-dft = { version = "0.4", path = "feos-dft", optional = true }
-feos-derive = { version = "0.2", path = "feos-derive" }
-numpy = { version = "0.18", optional = true }
+quantity = { version = "0.7", optional = true }
+num-dual = "0.8"
+feos-core = { version = "0.5", path = "feos-core" }
+feos-dft = { version = "0.5", path = "feos-dft", optional = true }
+feos-derive = { version = "0.3", path = "feos-derive" }
+numpy = { version = "0.20", optional = true }
 ndarray = { version = "0.15", features = ["approx"] }
 petgraph = { version = "0.6", optional = true }
 thiserror = "1.0"
@@ -36,19 +36,19 @@ num-traits = "0.2"
 serde = "1.0"
 serde_json = "1.0"
 lazy_static = { version = "1.4", optional = true }
-indexmap = "1.8"
-rayon = { version = "1.5", optional = true }
-itertools = "0.10"
+indexmap = "2.0"
+rayon = { version = "1.7", optional = true }
+itertools = "0.11"
 typenum = "1.16"
 
 [dependencies.pyo3]
-version = "0.18"
+version = "0.20"
 features = ["extension-module", "abi3", "abi3-py37"]
 optional = true
 
 [dev-dependencies]
-approx = "0.4"
-criterion = "0.4"
+approx = "0.5"
+criterion = "0.5"
 
 [profile.release-lto]
 inherits = "release"

README.md

@@ -9,10 +9,13 @@ The `FeOs` package provides Rust implementations of different equation of state
 
 ```python
 from feos.eos import EquationOfState, State
-from feos.pcsaft import PcSaftParameters
+from feos.pcsaft import PcSaftParameters, PcSaftRecord
+
+# PC-SAFT parameters for methanol (Gross and Sadowski 2002)
+record = PcSaftRecord(1.5255, 3.23, 188.9, kappa_ab=0.035176, epsilon_k_ab=2899.5, na=1, nb=1)
 
 # Build an equation of state
-parameters = PcSaftParameters.from_json(['methanol'], 'parameters.json')
+parameters = PcSaftParameters.from_model_records([record])
 eos = EquationOfState.pcsaft(parameters)
 
 # Define thermodynamic conditions

benches/state_creation.rs

@@ -4,7 +4,7 @@ use feos::pcsaft::{PcSaft, PcSaftParameters};
 use feos_core::si::*;
 use feos_core::{
     parameter::{IdentifierOption, Parameter},
-    Contributions, DensityInitialization, PhaseEquilibrium, Residual, State, TPSpec,
+    Contributions, DensityInitialization, PhaseEquilibrium, Residual, State, TemperatureOrPressure,
 };
 use ndarray::{Array, Array1};
 use std::sync::Arc;
@@ -28,18 +28,12 @@ fn critical_point<E: Residual>((eos, n): (&Arc<E>, Option<&Moles<Array1<f64>>>))
 }
 
 /// Evaluate critical point constructor for binary systems at given T or p
-fn critical_point_binary<E: Residual, TP>((eos, tp): (&Arc<E>, TP))
-where
-    TPSpec: From<TP>,
-{
+fn critical_point_binary<E: Residual, TP: TemperatureOrPressure>((eos, tp): (&Arc<E>, TP)) {
     State::critical_point_binary(eos, tp, None, None, Default::default()).unwrap();
 }
 
 /// VLE for pure substance for given temperature or pressure
-fn pure<E: Residual, TP>((eos, t_or_p): (&Arc<E>, TP))
-where
-    TPSpec: From<TP>,
-{
+fn pure<E: Residual, TP: TemperatureOrPressure>((eos, t_or_p): (&Arc<E>, TP)) {
     PhaseEquilibrium::pure(eos, t_or_p, None, Default::default()).unwrap();
 }
 

docs/theory/dft/derivatives.md

@@ -1,5 +1,5 @@
 # Derivatives of density profiles
-For converged density properties equilibrium properties can be calculated as partial derivatives of thermodynamic potentials analogous to classical (bulk) thermodynamics. The difference is that the derivatives have to be along a path of valid density profiles (solutions of the [Euler-Lagrange equation](euler_lagrange_equation.md)).
+For converged density profiles equilibrium properties can be calculated as partial derivatives of thermodynamic potentials analogous to classical (bulk) thermodynamics. The difference is that the derivatives have to be along a path of valid density profiles (solutions of the [Euler-Lagrange equation](euler_lagrange_equation.md)).
 
 The density profiles are calculated implicitly from the Euler-Lagrange equation, which can be written simplified as