Restructure feos-core

.github/workflows/documentation.yml

@@ -11,7 +11,7 @@ jobs:
   build-documentation:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - name: Setup python
         uses: actions/setup-python@v2
         with:
@@ -22,7 +22,7 @@ jobs:
         run: |
           pip install sphinx nbsphinx ipython pygments sphinx_inline_tabs sphinx_design sphinx_copybutton myst_parser furo
       - name: Build Wheels
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
           manylinux: auto
           command: build
@@ -33,7 +33,7 @@ jobs:
       - name: Build documentation
         run: sphinx-build docs/ public/ -b html
       - name: Upload artifacts
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           name: documentation
           path: public

.github/workflows/release.yml

@@ -8,26 +8,26 @@ jobs:
   linux:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v2
         with:
           python-version: 3.9
       - name: Build Wheels
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
           manylinux: auto
           command: build
           args: --profile release-lto --out dist
       - name: Upload wheels
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           name: dist
           path: dist
 
   macos:
     runs-on: macos-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v2
         with:
           python-version: 3.9
@@ -39,27 +39,45 @@ jobs:
           profile: minimal
           default: true
       - name: Build wheels - x86_64
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
           target: x86_64
           args: --profile release-lto --out dist
+      - name: Upload wheels
+        uses: actions/upload-artifact@v3
+        with:
+          name: dist
+          path: dist
+  macos_universal2:
+    runs-on: macos-latest
+    steps:
+      - uses: actions/checkout@v4
+      - 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 - universal2
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
-          args: --profile release-lto --universal2 --out dist
+          args: --release --target universal2-apple-darwin --out dist
       - name: Upload wheels
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           name: dist
           path: dist
-
   windows:
     runs-on: windows-latest
     strategy:
       matrix:
         target: [x64, x86]
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v2
         with:
           python-version: 3.9
@@ -71,12 +89,12 @@ jobs:
           profile: minimal
           default: true
       - name: Build wheels
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
           target: ${{ matrix.target }}
           args: --profile release-lto --out dist
       - name: Upload wheels
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           name: dist
           path: dist
@@ -105,7 +123,7 @@ jobs:
     name: Release crates.io
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions-rs/toolchain@v1
         with:
           profile: minimal

.github/workflows/release_core.yml

@@ -9,7 +9,7 @@ jobs:
     name: Release crates.io
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions-rs/toolchain@v1
         with:
           profile: minimal

.github/workflows/release_derive.yml

@@ -9,7 +9,7 @@ jobs:
     name: Release crates.io
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions-rs/toolchain@v1
         with:
           profile: minimal

.github/workflows/release_dft.yml

@@ -9,7 +9,7 @@ jobs:
     name: Release crates.io
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions-rs/toolchain@v1
         with:
           profile: minimal

.github/workflows/test.yml

@@ -17,7 +17,7 @@ jobs:
       matrix:
         crate: [feos-core, feos-dft]
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - name: Build
         run: cargo build --release -p ${{ matrix.crate }}
       - name: Run tests
@@ -31,7 +31,7 @@ jobs:
         model: [pcsaft, gc_pcsaft, pets, uvtheory, saftvrqmie]
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - name: Build
         run: cargo build --release --features ${{ matrix.model }}
       - name: Run tests
@@ -45,7 +45,7 @@ jobs:
         model: [pcsaft, gc_pcsaft]
 
     steps:
-      - uses: actions/checkout@v3
+      - uses: actions/checkout@v4
       - name: Build
         run: cargo build --release --features "${{ matrix.model }} dft"
       - name: Run tests

.github/workflows/wheels.yml

@@ -8,25 +8,25 @@ jobs:
   linux:
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v2
         with:
           python-version: 3.9
       - name: Build Wheels
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
           manylinux: auto
           command: build
           args: --release --out dist
       - name: Upload wheels
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           name: dist
           path: dist
   macos:
     runs-on: macos-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v2
         with:
           python-version: 3.9
@@ -38,19 +38,19 @@ jobs:
           profile: minimal
           default: true
       - name: Build wheels - x86_64
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
           target: x86_64
           args: --release --out dist
       - name: Upload wheels
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           name: dist
           path: dist
   macos_universal2:
     runs-on: macos-latest
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v2
         with:
           python-version: 3.9
@@ -62,11 +62,11 @@ jobs:
           profile: minimal
           default: true
       - name: Build wheels - universal2
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
-          args: --release --universal2 --out dist
+          args: --release --target universal2-apple-darwin --out dist
       - name: Upload wheels
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           name: dist
           path: dist
@@ -76,7 +76,7 @@ jobs:
       matrix:
         target: [x64, x86]
     steps:
-      - uses: actions/checkout@v2
+      - uses: actions/checkout@v4
       - uses: actions/setup-python@v2
         with:
           python-version: 3.9
@@ -88,12 +88,12 @@ jobs:
           profile: minimal
           default: true
       - name: Build wheels
-        uses: messense/maturin-action@v1
+        uses: PyO3/maturin-action@v1
         with:
           target: ${{ matrix.target }}
           args: --release --out dist
       - name: Upload wheels
-        uses: actions/upload-artifact@v2
+        uses: actions/upload-artifact@v3
         with:
           name: dist
           path: dist

CHANGELOG.md

@@ -6,6 +6,17 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+### Changed
+- Updated model implementations to account for the removal of trait objects for Helmholtz energy contributions and the de Broglie in `feos-core`. [#226](https://github.com/feos-org/feos/pull/226)
+- Changed Helmholtz energy functions in `PcSaft` contributions so that the temperature-dependent diameter is re-used across different contributions. [#226](https://github.com/feos-org/feos/pull/226)
+- Renamed structs in `uvtheory` module in accordance with names in other models (`UV...` to `UVTheory...`). [#226](https://github.com/feos-org/feos/pull/226)
+- Restructured `uvtheory` module: added modules for BH and WCA. [#226](https://github.com/feos-org/feos/pull/226)
+- Updated github action versions for CI/CD. [#226](https://github.com/feos-org/feos/pull/226)
+- Added `codegen-units = 1` to `release-lto` profile. [#226](https://github.com/feos-org/feos/pull/226)
+
+### Removed
+- Removed `VirialOrder` from `uvtheory` module. Orders are now variants of the existing `Perturbation` enum. [#226](https://github.com/feos-org/feos/pull/226)
+
 ## [0.6.1] - 2024-01-11
 - Python only: Release the changes introduced in `feos-core` 0.6.1.
 

Cargo.toml

@@ -53,6 +53,8 @@ criterion = "0.5"
 [profile.release-lto]
 inherits = "release"
 lto = true
+codegen-units = 1
+
 
 [features]
 default = []

benches/contributions.rs

@@ -78,7 +78,7 @@ fn pcsaft(c: &mut Criterion) {
             let name1 = comp1.identifier.name.as_deref().unwrap();
             let name2 = comp2.identifier.name.as_deref().unwrap();
             let mix = format!("{name1}_{name2}");
-            group.bench_function(mix, |b| b.iter(|| eos.evaluate_residual(&state_hd)));
+            group.bench_function(mix, |b| b.iter(|| eos.residual_helmholtz_energy(&state_hd)));
         }
     }
 }

benches/dual_numbers.rs

@@ -8,9 +8,9 @@ use feos::pcsaft::{PcSaft, PcSaftParameters};
 use feos_core::si::*;
 use feos_core::{
     parameter::{IdentifierOption, Parameter},
-    Derivative, HelmholtzEnergy, HelmholtzEnergyDual, Residual, State, StateHD,
+    Derivative, Residual, State, StateHD,
 };
-use ndarray::{arr1, Array};
+use ndarray::{arr1, Array, ScalarOperand};
 use num_dual::DualNum;
 use std::sync::Arc;
 use typenum::P3;
@@ -29,11 +29,8 @@ fn state_pcsaft(parameters: PcSaftParameters) -> State<PcSaft> {
 }
 
 /// Residual Helmholtz energy given an equation of state and a StateHD.
-fn a_res<D: DualNum<f64> + Copy, E: Residual>(inp: (&Arc<E>, &StateHD<D>)) -> D
-where
-    (dyn HelmholtzEnergy + 'static): HelmholtzEnergyDual<D>,
-{
-    inp.0.evaluate_residual(inp.1)
+fn a_res<D: DualNum<f64> + Copy + ScalarOperand, E: Residual>(inp: (&Arc<E>, &StateHD<D>)) -> D {
+    inp.0.residual_helmholtz_energy(inp.1)
 }
 
 /// Benchmark for evaluation of the Helmholtz energy for different dual number types.

docs/api/uvtheory.md

@@ -1,13 +1,13 @@
 # `feos.uvtheory`
 
-Utilities to build `UVParameters`.
+Utilities to build `UVTheoryParameters`.
 
 ## Example
 
 ```python
-from feos.uvtheory import UVParameters
+from feos.uvtheory import UVTheoryParameters
 
-parameters = UVParameters.from_json(['methane', 'ethane'], 'parameters.json')
+parameters = UVTheoryParameters.from_json(['methane', 'ethane'], 'parameters.json')
 ```
 
 ## Data types
@@ -23,6 +23,6 @@ parameters = UVParameters.from_json(['methane', 'ethane'], 'parameters.json')
     PureRecord
     BinaryRecord
     Perturbation
-    UVRecord
-    UVParameters
+    UVTheoryRecord
+    UVTheoryParameters
 ```