Update to PyO3 v0.23

feos-org · prehner · Dec 8, 2024 · Dec 5, 2024 · Dec 5, 2024 · Dec 8, 2024
commit 13057cfaa01d7337a58324e0da384bc632346741
diff --git a/Cargo.toml b/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"
@@ -50,7 +50,7 @@ itertools = "0.13"
 typenum = "1.16"
 
 [dependencies.pyo3]
-version = "0.22"
+version = "0.23"
 features = ["extension-module", "abi3", "abi3-py37"]
 optional = true
 

diff --git a/feos-core/Cargo.toml b/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"

diff --git a/feos-core/src/python/parameter/fragmentation.rs b/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>>>()?;

diff --git a/feos-core/src/python/parameter/mod.rs b/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))
             }
         }
     };

diff --git a/feos-core/src/python/state.rs b/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.

diff --git a/feos-core/src/python/user_defined.rs b/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()
                 })

diff --git a/feos-core/src/state/builder.rs b/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(),

diff --git a/feos-core/src/state/statevec.rs b/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))
     }

diff --git a/feos-dft/Cargo.toml b/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 = []

diff --git a/feos-dft/src/python/interface/mod.rs b/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)

diff --git a/feos-dft/src/python/interface/surface_tension_diagram.rs b/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]

diff --git a/feos-dft/src/python/profile.rs b/feos-dft/src/python/profile.rs
@@ -21,7 +21,7 @@ macro_rules! impl_profile {
                 py: Python<'py>,
             ) -> PyResult<(Bound<'py, $arr2<f64>>, Bound<'py, PyArray1<f64>>, f64)> {
                 let (res_rho, res_mu, res_norm) = self.0.profile.residual(log)?;
-                Ok((res_rho.view().to_pyarray_bound(py), res_mu.view().to_pyarray_bound(py), res_norm))
+                Ok((res_rho.view().to_pyarray(py), res_mu.view().to_pyarray(py), res_norm))
             }
 
             /// Solve the profile in-place. A non-default solver can be provided
@@ -74,7 +74,7 @@ macro_rules! impl_profile {
 
             #[getter]
             fn get_external_potential<'py>(&self, py: Python<'py>) -> Bound<'py, $py_arr2<f64>> {
-                self.0.profile.external_potential.view().to_pyarray_bound(py)
+                self.0.profile.external_potential.view().to_pyarray(py)
             }
 
             #[getter]
@@ -93,15 +93,15 @@ macro_rules! impl_profile {
                 py: Python<'py>,
             ) -> PyResult<Vec<Bound<'py, $arr2<f64>>>> {
                 let n = self.0.profile.weighted_densities()?;
-                Ok(n.into_iter().map(|n| n.view().to_pyarray_bound(py)).collect())
+                Ok(n.into_iter().map(|n| n.view().to_pyarray(py)).collect())
             }
 
             #[getter]
             fn get_functional_derivative<'py>(
                 &self,
                 py: Python<'py>,
             ) -> PyResult<Bound<'py, $arr2<f64>>> {
-                Ok(self.0.profile.functional_derivative()?.view().to_pyarray_bound(py))
+                Ok(self.0.profile.functional_derivative()?.view().to_pyarray(py))
             }
 
             /// Calculate the entropy density of the inhomogeneous system.

diff --git a/feos-dft/src/python/solvation.rs b/feos-dft/src/python/solvation.rs
@@ -112,7 +112,7 @@ macro_rules! impl_pair_correlation {
                 self.0
                     .pair_correlation_function
                     .as_ref()
-                    .map(|g| g.view().to_pyarray_bound(py))
+                    .map(|g| g.view().to_pyarray(py))
             }
 
             #[getter]

diff --git a/feos-dft/src/python/solver.rs b/feos-dft/src/python/solver.rs
@@ -168,7 +168,7 @@ pub struct PyDFTSolverLog(pub DFTSolverLog);
 impl PyDFTSolverLog {
     #[getter]
     fn get_residual<'py>(&self, py: Python<'py>) -> Bound<'py, PyArray1<f64>> {
-        self.0.residual().to_pyarray_bound(py)
+        self.0.residual().to_pyarray(py)
     }
 
     #[getter]

diff --git a/feos-dft/src/weight_functions.rs b/feos-dft/src/weight_functions.rs
@@ -164,10 +164,7 @@ pub enum WeightFunctionShape {
     DeltaVec,
 }
 
-/// Defining `type` for information about weight functions based on
-/// `WeightFunctionBase<TScal, TVec>`.
-// pub type WeightFunctionInfo<T> = WeightFunctionBase<WeightFunction<T>, WeightFunction<T>>;
-
+/// Information about weight functions
 pub struct WeightFunctionInfo<T> {
     /// Index of the component that each individual segment belongs to.
     pub(crate) component_index: Array1<usize>,