Update to PyO3 v0.23 (#262)

.github/workflows/documentation.yml

@@ -15,7 +15,7 @@ jobs:
       - name: Setup python
         uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
       - name: Install pandoc
         run: sudo apt-get install -y pandoc
       - name: Install python dependencies

.github/workflows/release.yml

@@ -11,7 +11,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
       - name: Build Wheels
         uses: PyO3/maturin-action@v1
         with:
@@ -25,12 +25,12 @@ jobs:
           path: dist
 
   macos-x86_64:
-    runs-on: macos-12
+    runs-on: macos-14
     steps:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
           architecture: x64
       - name: Build wheels - x86_64
         uses: PyO3/maturin-action@v1
@@ -48,7 +48,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
           architecture: arm64
       - name: Build wheels - aarch64
         uses: PyO3/maturin-action@v1
@@ -69,7 +69,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
           architecture: ${{ matrix.target }}
       - name: Build wheels
         uses: PyO3/maturin-action@v1
@@ -94,7 +94,7 @@ jobs:
           merge-multiple: true
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
       - name: Publish to PyPi
         env:
           TWINE_USERNAME: __token__

.github/workflows/wheels.yml

@@ -11,7 +11,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
       - name: Build Wheels
         uses: PyO3/maturin-action@v1
         with:
@@ -24,12 +24,12 @@ jobs:
           name: wheel-linux-x86_64
           path: dist
   macos-x86_64:
-    runs-on: macos-12
+    runs-on: macos-14
     steps:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
           architecture: x64
       - name: Build wheels - x86_64
         uses: PyO3/maturin-action@v1
@@ -47,7 +47,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
           architecture: arm64
       - name: Build wheels - aarch64
         uses: PyO3/maturin-action@v1
@@ -65,7 +65,7 @@ jobs:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
-          python-version: 3.9
+          python-version: 3.11
           architecture: x64
       - name: Build wheels
         uses: PyO3/maturin-action@v1

Cargo.toml

@@ -30,15 +30,15 @@ members = ["feos-core", "feos-dft", "feos-derive"]
 crate-type = ["rlib", "cdylib"]
 
 [dependencies]
-quantity = "0.9"
-num-dual = "0.10"
+quantity = "0.10"
+num-dual = "0.11"
 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 = "0.22", optional = true }
+numpy = { version = "0.23", optional = true }
 ndarray = { version = "0.16", features = ["approx"] }
 petgraph = { version = "0.6", optional = true }
-thiserror = "1.0"
+thiserror = "2.0"
 conv = "0.3"
 num-traits = "0.2"
 serde = "1.0"
@@ -50,8 +50,8 @@ itertools = "0.13"
 typenum = "1.16"
 
 [dependencies.pyo3]
-version = "0.22"
-features = ["extension-module", "abi3", "abi3-py37"]
+version = "0.23"
+features = ["extension-module", "abi3", "abi3-py39"]
 optional = true
 
 [dev-dependencies]

feos-core/Cargo.toml

@@ -26,18 +26,18 @@ rustdoc-args = ["--html-in-header", "./docs-header.html"]
 features = ["rayon"]
 
 [dependencies]
-quantity = { version = "0.9", features = ["approx", "ndarray"] }
-num-dual = { version = "0.10", features = ["linalg"] }
+quantity = { version = "0.10", features = ["approx", "ndarray"] }
+num-dual = { version = "0.11", features = ["linalg"] }
 ndarray = { version = "0.16", features = ["serde", "approx"] }
 nalgebra = "0.33"
 num-traits = "0.2"
-thiserror = "1.0"
+thiserror = "2.0"
 serde = { version = "1.0", features = ["derive"] }
 serde_json = "1.0"
 indexmap = "2.0"
 conv = "0.3"
-numpy = { version = "0.22", optional = true }
-pyo3 = { version = "0.22", features = ["multiple-pymethods"], optional = true }
+numpy = { version = "0.23", optional = true }
+pyo3 = { version = "0.23", features = ["multiple-pymethods"], optional = true }
 rayon = { version = "1.5", optional = true }
 typenum = "1.16"
 approx = "0.5"

feos-core/src/python/parameter/fragmentation.rs

@@ -113,7 +113,7 @@ fn fragment_molecule(
     smiles: &str,
     smarts: Vec<PySmartsRecord>,
 ) -> PyResult<(Vec<String>, Vec<[usize; 2]>)> {
-    let chem = py.import_bound("rdkit.Chem")?;
+    let chem = py.import("rdkit.Chem")?;
     let mol = chem.call_method1("MolFromSmiles", (smiles,))?;
     let atoms = mol.call_method0("GetNumHeavyAtoms")?.extract::<usize>()?;
 
@@ -155,7 +155,7 @@ fn fragment_molecule(
         .for_each(|(_, m)| m.retain(|m| !(m.len() == 1 && large_segments.contains(&m[0]))));
 
     let bonds = mol.call_method0("GetBonds")?;
-    let builtins = py.import_bound("builtins")?;
+    let builtins = py.import("builtins")?;
     let bonds = builtins
         .call_method1("list", (bonds,))?
         .extract::<Vec<Bound<'_, PyAny>>>()?;

feos-core/src/python/parameter/mod.rs

@@ -272,7 +272,7 @@ macro_rules! impl_binary_record {
             #[expect(irrefutable_let_patterns)]
             fn get_model_record<'py>(&self, py: Python<'py>) -> PyResult<Bound<'py, PyAny>> {
                 Ok(if let Ok(mr) = f64::try_from(self.0.model_record.clone()) {
-                    pyo3::types::PyFloat::new_bound(py, mr).into_any()
+                    pyo3::types::PyFloat::new(py, mr).into_any()
                 } else {
                     Bound::new(py, $py_model_record(self.0.model_record.clone()))?.into_any()
                 })
@@ -744,7 +744,7 @@ macro_rules! impl_parameter {
                 self.0
                     .records()
                     .1
-                    .map(|r| r.mapv(|r| f64::try_from(r).unwrap()).view().to_pyarray_bound(py))
+                    .map(|r| r.mapv(|r| f64::try_from(r).unwrap()).view().to_pyarray(py))
             }
         }
     };

feos-core/src/python/state.rs

@@ -558,7 +558,7 @@ macro_rules! impl_state {
             /// -------
             /// numpy.ndarray
             fn ln_phi<'py>(&self, py: Python<'py>) -> Bound<'py, PyArray1<f64>> {
-                self.0.ln_phi().into_pyarray_bound(py)
+                self.0.ln_phi().into_pyarray(py)
             }
 
             /// Return logarithmic fugacity coefficient of all components treated as
@@ -568,7 +568,7 @@ macro_rules! impl_state {
             /// -------
             /// numpy.ndarray
             fn ln_phi_pure_liquid<'py>(&self, py: Python<'py>) -> PyResult<Bound<'py, PyArray1<f64>>> {
-                Ok(self.0.ln_phi_pure_liquid()?.into_pyarray_bound(py))
+                Ok(self.0.ln_phi_pure_liquid()?.into_pyarray(py))
             }
 
             /// Return logarithmic symmetric activity coefficient.
@@ -577,7 +577,7 @@ macro_rules! impl_state {
             /// -------
             /// numpy.ndarray
             fn ln_symmetric_activity_coefficient<'py>(&self, py: Python<'py>) -> PyResult<Bound<'py, PyArray1<f64>>> {
-                Ok(self.0.ln_symmetric_activity_coefficient()?.into_pyarray_bound(py))
+                Ok(self.0.ln_symmetric_activity_coefficient()?.into_pyarray(py))
             }
 
             /// Return Henry's law constant of every solute (x_i=0) for a given solvent (x_i>0).
@@ -650,7 +650,7 @@ macro_rules! impl_state {
             /// -------
             /// numpy.ndarray
             fn thermodynamic_factor<'py>(&self, py: Python<'py>) -> Bound<'py, PyArray2<f64>> {
-                self.0.thermodynamic_factor().into_pyarray_bound(py)
+                self.0.thermodynamic_factor().into_pyarray(py)
             }
 
             /// Return molar isochoric heat capacity.
@@ -1021,7 +1021,7 @@ macro_rules! impl_state {
             /// -------
             /// numpy.ndarray[Float64]
             fn massfracs<'py>(&self, py: Python<'py>) -> Bound<'py, PyArray1<f64>> {
-                self.0.massfracs().into_pyarray_bound(py)
+                self.0.massfracs().into_pyarray(py)
             }
 
             /// Return mass specific Helmholtz energy.
@@ -1168,7 +1168,7 @@ macro_rules! impl_state {
 
             #[getter]
             fn get_molefracs<'py>(&self, py: Python<'py>) -> Bound<'py, PyArray1<f64>> {
-                self.0.molefracs.to_pyarray_bound(py)
+                self.0.molefracs.to_pyarray(py)
             }
 
             fn _repr_markdown_(&self) -> String {
@@ -1318,7 +1318,7 @@ macro_rules! impl_state {
 
             #[getter]
             fn get_compressibility<'py>(&self, py: Python<'py>) -> Bound<'py, PyArray1<f64>> {
-                StateVec::from(self).compressibility().into_pyarray_bound(py)
+                StateVec::from(self).compressibility().into_pyarray(py)
             }
 
             #[getter]
@@ -1333,7 +1333,7 @@ macro_rules! impl_state {
 
             #[getter]
             fn get_molefracs<'py>(&self, py: Python<'py>) -> Bound<'py, PyArray2<f64>> {
-                StateVec::from(self).molefracs().into_pyarray_bound(py)
+                StateVec::from(self).molefracs().into_pyarray(py)
             }
 
             #[getter]
@@ -1343,7 +1343,7 @@ macro_rules! impl_state {
 
             #[getter]
             fn get_massfracs<'py>(&self, py: Python<'py>) -> Option<Bound<'py, PyArray2<f64>>> {
-                self.0[0].eos.residual.has_molar_weight().then(|| StateVec::from(self).massfracs().into_pyarray_bound(py))
+                self.0[0].eos.residual.has_molar_weight().then(|| StateVec::from(self).massfracs().into_pyarray(py))
             }
 
             /// Returns selected properties of a StateVec as dictionary.

feos-core/src/python/user_defined.rs

@@ -170,7 +170,7 @@ macro_rules! impl_residual {
                     let py_result = self
                         .0
                         .bind(py)
-                        .call_method1("max_density", (moles.to_owned().into_pyarray_bound(py),))
+                        .call_method1("max_density", (moles.to_owned().into_pyarray(py),))
                         .unwrap();
                     py_result.extract().unwrap()
                 })

feos-core/src/state/builder.rs

@@ -70,7 +70,7 @@ pub struct StateBuilder<'a, E, const IG: bool> {
     initial_temperature: Option<Temperature>,
 }
 
-impl<'a, E: Residual> StateBuilder<'a, E, false> {
+impl<E: Residual> StateBuilder<'_, E, false> {
     /// Create a new `StateBuilder` for the given equation of state.
     pub fn new(eos: &Arc<E>) -> Self {
         StateBuilder {
@@ -211,7 +211,7 @@ impl<'a, E: Residual + IdealGas, const IG: bool> StateBuilder<'a, E, IG> {
     }
 }
 
-impl<'a, E: Residual> StateBuilder<'a, E, false> {
+impl<E: Residual> StateBuilder<'_, E, false> {
     /// Try to build the state with the given inputs.
     pub fn build(self) -> EosResult<State<E>> {
         State::new(
@@ -229,7 +229,7 @@ impl<'a, E: Residual> StateBuilder<'a, E, false> {
     }
 }
 
-impl<'a, E: Residual + IdealGas> StateBuilder<'a, E, true> {
+impl<E: Residual + IdealGas> StateBuilder<'_, E, true> {
     /// Try to build the state with the given inputs.
     pub fn build(self) -> EosResult<State<E>> {
         State::new_full(
@@ -251,7 +251,7 @@ impl<'a, E: Residual + IdealGas> StateBuilder<'a, E, true> {
     }
 }
 
-impl<'a, E, const IG: bool> Clone for StateBuilder<'a, E, IG> {
+impl<E, const IG: bool> Clone for StateBuilder<'_, E, IG> {
     fn clone(&self) -> Self {
         Self {
             eos: self.eos.clone(),

feos-core/src/state/statevec.rs

@@ -35,7 +35,7 @@ impl<'a, E> Deref for StateVec<'a, E> {
     }
 }
 
-impl<'a, E: Residual> StateVec<'a, E> {
+impl<E: Residual> StateVec<'_, E> {
     pub fn temperature(&self) -> Temperature<Array1<f64>> {
         Temperature::from_shape_fn(self.0.len(), |i| self.0[i].temperature)
     }
@@ -67,7 +67,7 @@ impl<'a, E: Residual> StateVec<'a, E> {
     }
 }
 
-impl<'a, E: Residual + Molarweight> StateVec<'a, E> {
+impl<E: Residual + Molarweight> StateVec<'_, E> {
     pub fn mass_density(&self) -> MassDensity<Array1<f64>> {
         MassDensity::from_shape_fn(self.0.len(), |i| self.0[i].mass_density())
     }
@@ -79,7 +79,7 @@ impl<'a, E: Residual + Molarweight> StateVec<'a, E> {
     }
 }
 
-impl<'a, E: Residual + IdealGas> StateVec<'a, E> {
+impl<E: Residual + IdealGas> StateVec<'_, E> {
     pub fn molar_enthalpy(&self, contributions: Contributions) -> MolarEnergy<Array1<f64>> {
         MolarEnergy::from_shape_fn(self.0.len(), |i| self.0[i].molar_enthalpy(contributions))
     }
@@ -89,7 +89,7 @@ impl<'a, E: Residual + IdealGas> StateVec<'a, E> {
     }
 }
 
-impl<'a, E: Residual + Molarweight + IdealGas> StateVec<'a, E> {
+impl<E: Residual + Molarweight + IdealGas> StateVec<'_, E> {
     pub fn specific_enthalpy(&self, contributions: Contributions) -> SpecificEnergy<Array1<f64>> {
         SpecificEnergy::from_shape_fn(self.0.len(), |i| self.0[i].specific_enthalpy(contributions))
     }

feos-dft/Cargo.toml

@@ -20,8 +20,8 @@ rustdoc-args = ["--html-in-header", "./docs-header.html"]
 features = ["rayon"]
 
 [dependencies]
-quantity = "0.9"
-num-dual = "0.10"
+quantity = "0.10"
+num-dual = "0.11"
 feos-core = { version = "0.7", path = "../feos-core" }
 ndarray = "0.16"
 nalgebra = "0.33"
@@ -32,8 +32,8 @@ libm = "0.2"
 gauss-quad = { version = "0.2", optional = true }
 petgraph = "0.6"
 typenum = "1.16"
-numpy = { version = "0.22", optional = true }
-pyo3 = { version = "0.22", optional = true }
+numpy = { version = "0.23", optional = true }
+pyo3 = { version = "0.23", optional = true }
 
 [features]
 default = []

feos-dft/src/python/interface/mod.rs

@@ -143,7 +143,7 @@ macro_rules! impl_planar_interface {
             /// numpy.ndarray
             ///
             fn interfacial_enrichment<'py>(&self, py: Python<'py>) -> Bound<'py, PyArray1<f64>> {
-                self.0.interfacial_enrichment().to_pyarray_bound(py)
+                self.0.interfacial_enrichment().to_pyarray(py)
             }
 
             /// Calculates the interfacial thickness (90-10 number density difference)

feos-dft/src/python/interface/surface_tension_diagram.rs

@@ -90,7 +90,7 @@ macro_rules! impl_surface_tension_diagram {
 
             #[getter]
             pub fn get_interfacial_enrichment<'py>(&self, py: Python<'py>) -> Vec<Bound<'py, PyArray1<f64>>> {
-                self.0.interfacial_enrichment().iter().map(|i| i.to_pyarray_bound(py)).collect()
+                self.0.interfacial_enrichment().iter().map(|i| i.to_pyarray(py)).collect()
             }
 
             #[getter]