Release v0.7.0 (#246)

prehner · web-flow · commit e6362421ca03 · 2024-05-21T07:47:33.000+02:00
diff --git a/CHANGELOG.md b/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]
+
+## [0.7.0] - 2024-05-21
 ### Added
 - Added SAFT-VR Mie equation of state. [#237](https://github.com/feos-org/feos/pull/237)
 - Added ePC-SAFT equation of state. [#229](https://github.com/feos-org/feos/pull/229)
diff --git a/Cargo.toml b/Cargo.toml
@@ -1,6 +1,6 @@
 [package]
 name = "feos"
-version = "0.6.1"
+version = "0.7.0"
 authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>", "Philipp Rehner <prehner@ethz.ch>"]
 edition = "2021"
 readme = "README.md"
@@ -24,9 +24,9 @@ crate-type = ["rlib", "cdylib"]
 [dependencies]
 quantity = { version = "0.8", optional = true }
 num-dual = "0.9"
-feos-core = { version = "0.6", path = "feos-core" }
-feos-dft = { version = "0.6", path = "feos-dft", optional = true }
-feos-derive = { version = "0.4", path = "feos-derive" }
+feos-core = { version = "0.7", path = "feos-core" }
+feos-dft = { version = "0.7", path = "feos-dft", optional = true }
+feos-derive = { version = "0.5", path = "feos-derive" }
 numpy = { version = "0.21", optional = true }
 ndarray = { version = "0.15", features = ["approx"] }
 petgraph = { version = "0.6", optional = true }
@@ -38,7 +38,7 @@ serde_json = "1.0"
 lazy_static = { version = "1.4", optional = true }
 indexmap = "2.0"
 rayon = { version = "1.7", optional = true }
-itertools = "0.12"
+itertools = "0.13"
 typenum = "1.16"
 
 [dependencies.pyo3]
diff --git a/README.md b/README.md
@@ -43,7 +43,7 @@ The following models are currently published as part of the `FeOs` framework
 |`saftvrqmie`|equation of state for quantum fluids and mixtures|✓|✓|
 |`saftvrmie`|statistical associating fluid theory for variable range interactions of Mie form|✓||
 
-The list is being expanded continuously. Currently under development are implementations of ePC-SAFT and a Helmholtz energy functional for the UV theory.
+The list is being expanded continuously. Currently under development are implementations of Helmholtz energy functionals for the UV theory and for SAFT-VR Mie.
 
 Other public repositories that implement models within the `FeOs` framework, but are currently not part of the `feos` Python package, are
 
diff --git a/feos-core/CHANGELOG.md b/feos-core/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
+
+## [0.7.0] - 2024-05-21
 ### Added
 - Added specific isochoric and isobaric heat capacities to the Python interface. [#223](https://github.com/feos-org/feos/pull/223))
 - Added `to_dict` method for `PyStateVec`. [#224](https://github.com/feos-org/feos/pull/224)
@@ -29,11 +31,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Updated `numpy` and `PyO3` dependencies to 0.21. [#238](https://github.com/feos-org/feos/pull/238)
 
 
-## [0.6.1] 2024-01-11
+## [0.6.1] - 2024-01-11
 ### Fixed
 - Improved convergence of `tp_flash` for certain edge cases. [#219](https://github.com/feos-org/feos/pull/219)
 
-## [0.6.0] 2023-12-19
+## [0.6.0] - 2023-12-19
 ### Added
 - Added `EquationOfState::ideal_gas` to initialize an equation of state that only consists of an ideal gas contribution. [#204](https://github.com/feos-org/feos/pull/204)
 - Added `NoBinaryModelRecord` for models that do not use binary interaction parameters. [#211](https://github.com/feos-org/feos/pull/211)
diff --git a/feos-core/Cargo.toml b/feos-core/Cargo.toml
@@ -1,6 +1,6 @@
 [package]
 name = "feos-core"
-version = "0.6.1"
+version = "0.7.0"
 authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>",
            "Philipp Rehner <prehner@ethz.ch"]
 edition = "2021"
diff --git a/feos-core/README.md b/feos-core/README.md
@@ -20,4 +20,4 @@ Add this to your `Cargo.toml`
 
 ```toml
 [dependencies]
-feos-core = "0.6"
+feos-core = "0.7"
diff --git a/feos-derive/Cargo.toml b/feos-derive/Cargo.toml
@@ -1,6 +1,6 @@
 [package]
 name = "feos-derive"
-version = "0.4.0"
+version = "0.5.0"
 authors = ["Gernot Bauer <bauer@itt.uni-stuttgart.de>", "Philipp Rehner <prehner@ethz.ch>"]
 edition = "2021"
 readme = "README.md"
diff --git a/feos-dft/CHANGELOG.md b/feos-dft/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]
+
+## [0.7.0] - 2024-05-21
 ### Changed
 - Updated interfaces according to removal of `HelmholtzEnergyDual` and `HelmholtzEnergy` in `feos-core`. [#226](https://github.com/feos-org/feos/pull/226)
 - Changed return values of `HelmholtzEnergyFunctional::contributions` from `dyn FunctionalContribution` to `HelmholtzEnergyFunctional::Contribution`. [#226](https://github.com/feos-org/feos/pull/226)
diff --git a/feos-dft/Cargo.toml b/feos-dft/Cargo.toml
@@ -1,6 +1,6 @@
 [package]
 name = "feos-dft"
-version = "0.6.0"
+version = "0.7.0"
 authors = ["Philipp Rehner <prehner@ethz.ch>", "Gernot Bauer <bauer@itt.uni-stuttgart.de>"]
 edition = "2021"
 license = "MIT OR Apache-2.0"
@@ -19,7 +19,7 @@ features = [ "rayon" ]
 [dependencies]
 quantity = { version = "0.8", optional = true }
 num-dual = "0.9"
-feos-core = { version = "0.6", path = "../feos-core" }
+feos-core = { version = "0.7", path = "../feos-core" }
 ndarray = "0.15"
 nalgebra = "0.32"
 rustdct = "0.7"
diff --git a/feos-dft/README.md b/feos-dft/README.md
@@ -17,5 +17,5 @@ Add this to your `Cargo.toml`
 
 ```toml
 [dependencies]
-feos-dft = "0.5"
+feos-dft = "0.7"
 ```
diff --git a/src/association/mod.rs b/src/association/mod.rs
@@ -234,6 +234,7 @@ impl<P: AssociationStrength> Association<P> {
     }
 }
 
+/// Implementation of the association strength in the SAFT association model.
 pub trait AssociationStrength: HardSphereProperties {
     type Record: Copy;
     type BinaryRecord: Copy;
diff --git a/src/epcsaft/eos/mod.rs b/src/epcsaft/eos/mod.rs
@@ -20,14 +20,15 @@ use dispersion::Dispersion;
 use hard_chain::HardChain;
 use ionic::Ionic;
 
-/// Customization options for the ePC-SAFT equation of state.
+/// Implemented variants of the ePC-SAFT equation of state.
 #[derive(Copy, Clone)]
 #[cfg_attr(feature = "python", pyo3::pyclass)]
 pub enum ElectrolytePcSaftVariants {
     Advanced,
     Revised,
 }
 
+/// Customization options for the ePC-SAFT equation of state.
 #[derive(Copy, Clone)]
 pub struct ElectrolytePcSaftOptions {
     pub max_eta: f64,
@@ -47,6 +48,7 @@ impl Default for ElectrolytePcSaftOptions {
     }
 }
 
+/// electrolyte PC-SAFT (ePC-SAFT) equation of state.
 pub struct ElectrolytePcSaft {
     pub parameters: Arc<ElectrolytePcSaftParameters>,
     pub options: ElectrolytePcSaftOptions,
diff --git a/src/epcsaft/parameters.rs b/src/epcsaft/parameters.rs
@@ -13,7 +13,7 @@ use std::sync::Arc;
 
 use crate::epcsaft::eos::permittivity::PermittivityRecord;
 
-/// PC-SAFT pure-component parameters.
+/// ePC-SAFT pure-component parameters.
 #[derive(Serialize, Deserialize, Clone, Default)]
 pub struct ElectrolytePcSaftRecord {
     /// Segment number
@@ -182,6 +182,7 @@ impl std::fmt::Display for ElectrolytePcSaftAssociationRecord {
     }
 }
 
+/// ePC-SAFT binary interaction parameters.
 #[derive(Serialize, Deserialize, Clone, Default)]
 pub struct ElectrolytePcSaftBinaryRecord {
     /// Binary dispersion interaction parameter
@@ -280,6 +281,7 @@ impl ElectrolytePcSaftBinaryAssociationRecord {
     }
 }
 
+/// Parameter set required for the ePC-SAFT equation of state.
 pub struct ElectrolytePcSaftParameters {
     pub molarweight: Array1<f64>,
     pub m: Array1<f64>,
diff --git a/src/saftvrmie/eos/mod.rs b/src/saftvrmie/eos/mod.rs
@@ -15,7 +15,7 @@ pub(super) mod association;
 pub(crate) mod dispersion;
 use dispersion::{a_disp, a_disp_chain, Properties};
 
-/// Customization options for the PC-SAFT equation of state and functional.
+/// Customization options for the SAFT-VR Mie equation of state.
 #[derive(Copy, Clone)]
 pub struct SaftVRMieOptions {
     pub max_eta: f64,
@@ -33,6 +33,7 @@ impl Default for SaftVRMieOptions {
     }
 }
 
+/// SAFT-VR Mie equation of state.
 pub struct SaftVRMie {
     parameters: Arc<SaftVRMieParameters>,
     options: SaftVRMieOptions,
diff --git a/src/saftvrmie/parameters.rs b/src/saftvrmie/parameters.rs
@@ -135,7 +135,7 @@ impl std::fmt::Display for SaftVRMieRecord {
     }
 }
 
-/// PC-SAFT binary interaction parameters.
+/// SAFT-VR Mie binary interaction parameters.
 #[derive(Serialize, Deserialize, Clone, Default)]
 pub struct SaftVRMieBinaryRecord {
     /// Binary dispersion energy interaction parameter
@@ -210,6 +210,7 @@ impl std::fmt::Display for SaftVRMieBinaryRecord {
     }
 }
 
+/// Parameter set required for the SAFT-VR Mie equation of state.
 pub struct SaftVRMieParameters {
     pub molarweight: Array1<f64>,
     pub m: Array1<f64>,
@@ -497,6 +498,7 @@ impl HardSphereProperties for SaftVRMieParameters {
 }
 
 /// Utilities for running tests
+#[doc(hidden)]
 pub mod test_utils {
     use super::*;
     use feos_core::parameter::Identifier;
