feos-org · prehner · Jun 16, 2026 · Jun 14, 2026 · Jun 15, 2026 · Jun 16, 2026
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -29,6 +29,10 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 ### Packaging
 - Updated `quantity` dependency to 0.13 and removed the `typenum` dependency. [#328](https://github.com/feos-org/feos/pull/328)
 - Added `csv` as a `feos-core` dependency for the new dataset module. [#358](https://github.com/feos-org/feos/pull/358)
+- Updated `pyo3`, `pythonize` and `numpy` dependencies to 0.29. [#360](https://github.com/feos-org/feos/pull/360)
+- Updated `quantity` and `num-dual` dependencies to 0.14. [#360](https://github.com/feos-org/feos/pull/360)
+- Updated `nalgebra` dependency to 0.35. [#360](https://github.com/feos-org/feos/pull/360)
+- Updated `gauss-quad` dependency to 0.3. [#360](https://github.com/feos-org/feos/pull/360)
 
 ## [Unreleased]
 ### Added

diff --git a/Cargo.toml b/Cargo.toml
@@ -22,10 +22,10 @@ keywords = [
 categories = ["science"]
 
 [workspace.dependencies]
-quantity = "0.13"
-num-dual = "0.13"
+quantity = "0.14"
+num-dual = "0.14"
 ndarray = "0.17"
-nalgebra = "0.34"
+nalgebra = "0.35"
 thiserror = "2.0"
 conv = "0.3"
 num-traits = "0.2"
@@ -38,7 +38,7 @@ petgraph = "0.8"
 rustdct = "0.7"
 rustfft = "6.0"
 libm = "0.2"
-gauss-quad = "0.2"
+gauss-quad = "0.3"
 approx = "0.5"
 criterion = "0.8"
 paste = "1.0"

diff --git a/crates/feos-dft/src/adsorption/fea_potential.rs b/crates/feos-dft/src/adsorption/fea_potential.rs
@@ -1,11 +1,12 @@
 use super::pore3d::{calculate_distance2, evaluate_lj_potential};
-use crate::profile::{CUTOFF_RADIUS, MAX_POTENTIAL};
 use crate::Geometry;
+use crate::profile::{CUTOFF_RADIUS, MAX_POTENTIAL};
 use feos_core::ReferenceSystem;
 use gauss_quad::GaussLegendre;
 use ndarray::{Array1, Array2, Zip};
 use quantity::Length;
 use std::f64::consts::PI;
+use std::num::NonZero;
 
 // Calculate free-energy average potential for given solid structure.
 #[expect(clippy::too_many_arguments)]
@@ -55,7 +56,9 @@ pub fn calculate_fea_potential(
         }
         Geometry::Spherical | Geometry::Cylindrical => {
             let (unscaled_nodes, unscaled_weights) =
-                GaussLegendre::new(n_grid[0]).unwrap().into_iter().unzip();
+                GaussLegendre::new(NonZero::new(n_grid[0]).unwrap())
+                    .into_iter()
+                    .unzip();
 
             let nodes = PI + Array1::from_vec(unscaled_nodes) * PI;
             let weights = Array1::from_vec(unscaled_weights) * PI;
@@ -80,7 +83,9 @@ pub fn calculate_fea_potential(
         }
         Geometry::Spherical => {
             let (unscaled_nodes, unscaled_weights) =
-                GaussLegendre::new(n_grid[1]).unwrap().into_iter().unzip();
+                GaussLegendre::new(NonZero::new(n_grid[1]).unwrap())
+                    .into_iter()
+                    .unzip();
 
             let nodes = PI / 2.0 + Array1::from_vec(unscaled_nodes) * PI / 2.0;
             let weights = Array1::from_vec(unscaled_weights) * PI / 2.0

diff --git a/py-feos/Cargo.toml b/py-feos/Cargo.toml
@@ -15,12 +15,12 @@ name = "feos"
 crate-type = ["cdylib"]
 
 [dependencies]
-pyo3 = { version = "0.27", features = [
+pyo3 = { version = "0.29", features = [
     "multiple-pymethods",
     "indexmap"
 ] }
-pythonize = "0.27"
-numpy = { version = "0.27" }
+pythonize = "0.29"
+numpy = { version = "0.29" }
 
 quantity = { workspace = true, features = ["python", "python_numpy"] }
 num-dual = { workspace = true, features = ["python_macro"] }

diff --git a/py-feos/src/ad/mod.rs b/py-feos/src/ad/mod.rs
@@ -14,7 +14,7 @@ use pyo3::prelude::*;
 pub mod dataset;
 pub use dataset::{PyBinaryDataset, PyPureDataset};
 
-#[pyclass(name = "EquationOfStateAD", eq, eq_int)]
+#[pyclass(name = "EquationOfStateAD", eq, eq_int, from_py_object)]
 #[derive(Clone, Copy, PartialEq)]
 pub enum PyEquationOfStateAD {
     PcSaftNonAssoc,

diff --git a/py-feos/src/dft/adsorption/external_potential.rs b/py-feos/src/dft/adsorption/external_potential.rs
@@ -1,12 +1,12 @@
 use feos_dft::adsorption::ExternalPotential;
 use ndarray::Array2;
-use numpy::prelude::*;
 use numpy::PyArray1;
+use numpy::prelude::*;
 use pyo3::prelude::*;
 use quantity::Length;
 
 /// A collection of external potentials.
-#[pyclass(name = "ExternalPotential")]
+#[pyclass(name = "ExternalPotential", from_py_object)]
 #[derive(Clone)]
 pub struct PyExternalPotential(pub ExternalPotential);
 

diff --git a/py-feos/src/dft/mod.rs b/py-feos/src/dft/mod.rs
@@ -1,4 +1,4 @@
-use crate::eos::{parse_molefracs, PyEquationOfState};
+use crate::eos::{PyEquationOfState, parse_molefracs};
 use crate::ideal_gas::IdealGasModel;
 use crate::residual::ResidualModel;
 use feos::hard_sphere::{FMTFunctional, FMTVersion};
@@ -24,7 +24,7 @@ pub(crate) use solver::{PyDFTSolver, PyDFTSolverLog};
 
 /// Geometries of individual axes.
 #[derive(Clone, Copy, PartialEq)]
-#[pyclass(name = "Geometry", eq, eq_int)]
+#[pyclass(name = "Geometry", eq, eq_int, from_py_object)]
 pub enum PyGeometry {
     Cartesian,
     Cylindrical,
@@ -53,7 +53,7 @@ impl From<PyGeometry> for Geometry {
 
 /// Different versions of fundamental measure theory.
 #[derive(Clone, Copy, PartialEq)]
-#[pyclass(name = "FMTVersion", eq, eq_int)]
+#[pyclass(name = "FMTVersion", eq, eq_int, from_py_object)]
 pub enum PyFMTVersion {
     /// White Bear ([Roth et al., 2002](https://doi.org/10.1088/0953-8984/14/46/313)) or modified ([Yu and Wu, 2002](https://doi.org/10.1063/1.1520530)) fundamental measure theory
     WhiteBear,
@@ -84,7 +84,7 @@ impl From<PyFMTVersion> for FMTVersion {
 }
 
 /// Collection of Helmholtz energy functionals.
-#[pyclass(name = "HelmholtzEnergyFunctional")]
+#[pyclass(name = "HelmholtzEnergyFunctional", from_py_object)]
 #[derive(Clone)]
 pub struct PyHelmholtzEnergyFunctional;
 

diff --git a/py-feos/src/dft/solver.rs b/py-feos/src/dft/solver.rs
@@ -16,7 +16,7 @@ use quantity::Time;
 /// Returns
 /// -------
 /// DFTSolver
-#[pyclass(name = "DFTSolver")]
+#[pyclass(name = "DFTSolver", from_py_object)]
 #[derive(Clone)]
 pub struct PyDFTSolver(pub DFTSolver);
 
@@ -160,7 +160,7 @@ impl PyDFTSolver {
     }
 }
 
-#[pyclass(name = "DFTSolverLog")]
+#[pyclass(name = "DFTSolverLog", from_py_object)]
 #[derive(Clone)]
 pub struct PyDFTSolverLog(pub DFTSolverLog);
 

diff --git a/py-feos/src/lib.rs b/py-feos/src/lib.rs
@@ -19,7 +19,7 @@ pub(crate) mod user_defined;
 
 /// Output level for phase equilibrium solvers.
 #[derive(Debug, Clone, Copy, PartialEq)]
-#[pyclass(name = "Verbosity", eq, eq_int)]
+#[pyclass(name = "Verbosity", eq, eq_int, from_py_object)]
 pub(crate) enum PyVerbosity {
     /// Do not print output.
     None,

diff --git a/py-feos/src/parameter/chemical_record.rs b/py-feos/src/parameter/chemical_record.rs
@@ -1,4 +1,4 @@
-use super::fragmentation::{fragment_molecule, PySmartsRecord};
+use super::fragmentation::{PySmartsRecord, fragment_molecule};
 use super::identifier::{PyIdentifier, PyIdentifierOption};
 use crate::error::PyFeosError;
 use feos_core::parameter::{ChemicalRecord, Identifier};
@@ -7,7 +7,7 @@ use pyo3::prelude::*;
 use serde::{Deserialize, Serialize};
 
 /// Information about segments and bonds of a molecule.
-#[pyclass(name = "ChemicalRecord")]
+#[pyclass(name = "ChemicalRecord", from_py_object)]
 #[derive(Deserialize, Serialize, Debug, Clone)]
 pub(crate) struct PyChemicalRecord(ChemicalRecord);
 

diff --git a/py-feos/src/parameter/fragmentation.rs b/py-feos/src/parameter/fragmentation.rs
@@ -9,7 +9,7 @@ use crate::error::PyFeosError;
 
 /// SMARTS code, required to fragmentize molecules into segments.
 #[derive(Clone, Serialize, Deserialize)]
-#[pyclass(name = "SmartsRecord")]
+#[pyclass(name = "SmartsRecord", from_py_object)]
 pub(crate) struct PySmartsRecord {
     group: String,
     smarts: String,

diff --git a/py-feos/src/parameter/identifier.rs b/py-feos/src/parameter/identifier.rs
@@ -3,7 +3,7 @@ use pyo3::prelude::*;
 use serde::{Deserialize, Serialize};
 
 /// Identifier to match on while reading parameters from files.
-#[pyclass(name = "IdentifierOption", eq, eq_int)]
+#[pyclass(name = "IdentifierOption", eq, eq_int, from_py_object)]
 #[derive(Serialize, Deserialize, Debug, Clone, Copy, PartialEq)]
 pub enum PyIdentifierOption {
     Cas,
@@ -43,7 +43,7 @@ impl From<PyIdentifierOption> for IdentifierOption {
 }
 
 /// Different common identifiers for chemicals.
-#[pyclass(name = "Identifier")]
+#[pyclass(name = "Identifier", from_py_object)]
 #[derive(Debug, Clone, Serialize, Deserialize)]
 pub struct PyIdentifier(pub Identifier);
 

diff --git a/py-feos/src/parameter/mod.rs b/py-feos/src/parameter/mod.rs
@@ -22,7 +22,7 @@ pub(crate) use model_record::{PyBinaryRecord, PyPureRecord};
 pub(crate) use segment::{PyBinarySegmentRecord, PySegmentRecord};
 
 /// Set of parameters that fully characterizes a mixture.
-#[pyclass(name = "Parameters")]
+#[pyclass(name = "Parameters", from_py_object)]
 #[derive(Clone, Serialize, Deserialize)]
 pub struct PyParameters {
     pub pure_records: Vec<PureRecord<Value, Value>>,
@@ -521,7 +521,7 @@ impl PyParameters {
 
 /// Combination of chemical information and segment parameters that is used to
 /// parametrize a group-contribution model.
-#[pyclass(name = "GcParameters")]
+#[pyclass(name = "GcParameters", from_py_object)]
 #[derive(Clone, Serialize, Deserialize)]
 pub struct PyGcParameters {
     chemical_records: Vec<ChemicalRecord>,

diff --git a/py-feos/src/parameter/model_record.rs b/py-feos/src/parameter/model_record.rs
@@ -15,7 +15,7 @@ use serde_json::Value;
 #[derive(Serialize, Deserialize, Clone)]
 #[serde(from = "PureRecord<Value, Value>")]
 #[serde(into = "PureRecord<Value, Value>")]
-#[pyclass(name = "PureRecord")]
+#[pyclass(name = "PureRecord", from_py_object)]
 pub struct PyPureRecord {
     #[pyo3(get)]
     pub identifier: PyIdentifier,
@@ -128,7 +128,7 @@ impl PyPureRecord {
 #[derive(Serialize, Deserialize, Clone)]
 #[serde(from = "BinaryRecord<Identifier, Value, Value>")]
 #[serde(into = "BinaryRecord<Identifier, Value, Value>")]
-#[pyclass(name = "BinaryRecord")]
+#[pyclass(name = "BinaryRecord", from_py_object)]
 pub struct PyBinaryRecord {
     #[pyo3(get)]
     pub id1: PyIdentifier,

diff --git a/py-feos/src/parameter/segment.rs b/py-feos/src/parameter/segment.rs
@@ -10,7 +10,7 @@ use serde_json::Value;
 #[derive(Serialize, Deserialize, Clone)]
 #[serde(from = "SegmentRecord<Value, Value>")]
 #[serde(into = "SegmentRecord<Value, Value>")]
-#[pyclass(name = "SegmentRecord")]
+#[pyclass(name = "SegmentRecord", from_py_object)]
 pub struct PySegmentRecord {
     #[pyo3(get)]
     identifier: String,
@@ -113,7 +113,7 @@ impl PySegmentRecord {
 #[derive(Serialize, Deserialize, Clone)]
 #[serde(from = "BinaryRecord<String, Value, Value>")]
 #[serde(into = "BinaryRecord<String, Value, Value>")]
-#[pyclass(name = "BinarySegmentRecord")]
+#[pyclass(name = "BinarySegmentRecord", from_py_object)]
 pub struct PyBinarySegmentRecord {
     #[pyo3(get)]
     pub id1: String,

diff --git a/py-feos/src/phase_equilibria.rs b/py-feos/src/phase_equilibria.rs
@@ -19,7 +19,7 @@ use std::ops::Deref;
 use std::sync::Arc;
 
 /// A thermodynamic two phase equilibrium state.
-#[pyclass(name = "PhaseEquilibrium")]
+#[pyclass(name = "PhaseEquilibrium", from_py_object)]
 #[derive(Clone)]
 pub struct PyPhaseEquilibrium(
     pub PhaseEquilibrium<Arc<EquationOfState<Vec<IdealGasModel>, ResidualModel>>, 2>,
@@ -582,7 +582,7 @@ impl PyPhaseEquilibrium {
 }
 
 /// A thermodynamic three phase equilibrium state.
-#[pyclass(name = "ThreePhaseEquilibrium")]
+#[pyclass(name = "ThreePhaseEquilibrium", from_py_object)]
 #[derive(Clone)]
 struct PyThreePhaseEquilibrium(
     PhaseEquilibrium<Arc<EquationOfState<Vec<IdealGasModel>, ResidualModel>>, 3>,

diff --git a/py-feos/src/state.rs b/py-feos/src/state.rs
@@ -23,7 +23,7 @@ type InvP<T> = Quantity<T, <_Pressure as Neg>::Output>;
 
 /// Possible contributions that can be computed.
 #[derive(Clone, Copy, PartialEq)]
-#[pyclass(name = "Contributions", eq, eq_int)]
+#[pyclass(name = "Contributions", eq, eq_int, from_py_object)]
 pub enum PyContributions {
     /// Only compute the ideal gas contribution
     IdealGas,
@@ -94,7 +94,7 @@ impl From<PyContributions> for Contributions {
 /// ------
 /// Error
 ///     When the state cannot be created using the combination of input.
-#[pyclass(name = "State")]
+#[pyclass(name = "State", from_py_object)]
 #[derive(Clone)]
 pub struct PyState(pub State<Arc<EquationOfState<Vec<IdealGasModel>, ResidualModel>>>);
 

diff --git a/py-feos/src/user_defined.rs b/py-feos/src/user_defined.rs
@@ -176,7 +176,7 @@ macro_rules! impl_residual {
 
 macro_rules! state {
     ($py_state_id:ident, $py_hd_id:ident, $hd_ty:ty) => {
-        #[pyclass]
+        #[pyclass(from_py_object)]
         #[derive(Clone)]
         struct $py_state_id(StateHD<$hd_ty>);
 
@@ -233,7 +233,7 @@ macro_rules! state {
 
 macro_rules! dual_number {
     ($py_hd_id:ident, $hd_ty:ty, $py_field_ty:ty) => {
-        #[pyclass]
+        #[pyclass(from_py_object)]
         #[derive(Clone)]
         struct $py_hd_id($hd_ty);
         impl_dual_num!($py_hd_id, $hd_ty, $py_field_ty);