py-feos exports of Datasets, moved records from props to sets.

feos-org · prehner · May 22, 2026 · May 18, 2026 · May 18, 2026 · May 18, 2026
commit 8c7cb4e52424e87edfe8f90827eb8a07ff8583b4
diff --git a/crates/feos-core/src/ad/dataset/binary.rs b/crates/feos-core/src/ad/dataset/binary.rs
@@ -1,11 +1,62 @@
 use std::{io, path::Path};
 
 use ndarray::{Array1, Array2, ArrayView1, ArrayView2};
+use serde::{Deserialize, Serialize};
 
 use crate::ad::properties::*;
 use crate::{ParametersAD, Residual};
 
-use super::{Dataset, DatasetAD, DatasetStorage};
+use super::{Dataset, DatasetAD, DatasetRecord, DatasetStorage};
+
+/// The pressure column doubles as the initial guess passed to the VLE solver.
+#[derive(Deserialize, Serialize)]
+pub struct BubblePointRecord {
+    pub temperature_k: f64,
+    pub liquid_molefrac_1: f64,
+    pub bubble_pressure_pa: f64,
+}
+
+impl DatasetRecord for BubblePointRecord {
+    const N_INPUTS: usize = 3;
+
+    fn input(&self, column: usize) -> f64 {
+        match column {
+            0 => self.temperature_k,
+            1 => self.liquid_molefrac_1,
+            2 => self.bubble_pressure_pa,
+            _ => unreachable!("invalid bubble point input column"),
+        }
+    }
+
+    fn target(&self) -> f64 {
+        self.bubble_pressure_pa
+    }
+}
+
+/// The pressure column doubles as the initial guess passed to the VLE solver.
+#[derive(Deserialize, Serialize)]
+pub struct DewPointRecord {
+    pub temperature_k: f64,
+    pub vapor_molefrac_1: f64,
+    pub dew_pressure_pa: f64,
+}
+
+impl DatasetRecord for DewPointRecord {
+    const N_INPUTS: usize = 3;
+
+    fn input(&self, column: usize) -> f64 {
+        match column {
+            0 => self.temperature_k,
+            1 => self.vapor_molefrac_1,
+            2 => self.dew_pressure_pa,
+            _ => unreachable!("invalid dew point input column"),
+        }
+    }
+
+    fn target(&self) -> f64 {
+        self.dew_pressure_pa
+    }
+}
 
 /// Expand a list of binary-mixture property entries into:
 /// - the [`BinaryProperty`] enum, metadata and dispatch methods,

diff --git a/crates/feos-core/src/ad/dataset/mod.rs b/crates/feos-core/src/ad/dataset/mod.rs
@@ -8,8 +8,8 @@ use serde::de::DeserializeOwned;
 
 use crate::{ParametersAD, Residual};
 
-pub use binary::{BinaryDataset, BinaryProperty};
-pub use pure::{PureDataset, PureProperty};
+pub use binary::*;
+pub use pure::*;
 
 /// Shared numerical data for all datasets.
 struct DatasetData {

diff --git a/crates/feos-core/src/ad/dataset/pure.rs b/crates/feos-core/src/ad/dataset/pure.rs
@@ -1,11 +1,112 @@
 use std::{io, path::Path};
 
 use ndarray::{Array1, Array2, ArrayView1, ArrayView2};
+use serde::{Deserialize, Serialize};
 
 use crate::ad::properties::*;
 use crate::{ParametersAD, Residual};
 
-use super::{Dataset, DatasetAD, DatasetStorage};
+use super::{Dataset, DatasetAD, DatasetRecord, DatasetStorage};
+
+#[derive(Deserialize, Serialize)]
+pub struct VaporPressureRecord {
+    pub temperature_k: f64,
+    pub vapor_pressure_pa: f64,
+}
+
+impl DatasetRecord for VaporPressureRecord {
+    const N_INPUTS: usize = 1;
+
+    fn input(&self, _column: usize) -> f64 {
+        self.temperature_k
+    }
+
+    fn target(&self) -> f64 {
+        self.vapor_pressure_pa
+    }
+}
+
+#[derive(Deserialize, Serialize)]
+pub struct LiquidDensityRecord {
+    pub temperature_k: f64,
+    pub pressure_pa: f64,
+    pub liquid_density_kmol_m3: f64,
+}
+
+impl DatasetRecord for LiquidDensityRecord {
+    const N_INPUTS: usize = 2;
+
+    fn input(&self, column: usize) -> f64 {
+        match column {
+            0 => self.temperature_k,
+            1 => self.pressure_pa,
+            _ => unreachable!("invalid liquid density input column"),
+        }
+    }
+
+    fn target(&self) -> f64 {
+        self.liquid_density_kmol_m3
+    }
+}
+
+#[derive(Deserialize, Serialize)]
+pub struct EquilibriumLiquidDensityRecord {
+    pub temperature_k: f64,
+    pub liquid_density_kmol_m3: f64,
+}
+
+impl DatasetRecord for EquilibriumLiquidDensityRecord {
+    const N_INPUTS: usize = 1;
+
+    fn input(&self, _column: usize) -> f64 {
+        self.temperature_k
+    }
+
+    fn target(&self) -> f64 {
+        self.liquid_density_kmol_m3
+    }
+}
+
+#[derive(Deserialize, Serialize)]
+pub struct EnthalpyOfVaporizationRecord {
+    pub temperature_k: f64,
+    pub dh_vap_j_mol: f64,
+}
+
+impl DatasetRecord for EnthalpyOfVaporizationRecord {
+    const N_INPUTS: usize = 1;
+
+    fn input(&self, _column: usize) -> f64 {
+        self.temperature_k
+    }
+
+    fn target(&self) -> f64 {
+        self.dh_vap_j_mol
+    }
+}
+
+#[derive(Deserialize, Serialize)]
+pub struct ResidualIsobaricHeatCapacityRecord {
+    pub temperature_k: f64,
+    pub pressure_pa: f64,
+    pub cp_res_j_molk: f64,
+}
+
+impl DatasetRecord for ResidualIsobaricHeatCapacityRecord {
+    const N_INPUTS: usize = 2;
+
+    fn input(&self, column: usize) -> f64 {
+        match column {
+            0 => self.temperature_k,
+            1 => self.pressure_pa,
+            _ => unreachable!("invalid residual isobaric heat capacity input column"),
+        }
+    }
+
+    fn target(&self) -> f64 {
+        self.cp_res_j_molk
+    }
+}
 
 /// Expand a list of pure-component property entries into:
 /// - the [`PureProperty`] enum, metadata and dispatch methods,

diff --git a/crates/feos-core/src/ad/properties/bubble_point_pressure.rs b/crates/feos-core/src/ad/properties/bubble_point_pressure.rs
@@ -1,37 +1,10 @@
 use crate::Contributions;
 use crate::ad::Gradient;
-use crate::ad::dataset::DatasetRecord;
 use crate::ad::{ParametersAD, vectorize, vectorize_ad};
 use crate::{Composition, FeosResult, PhaseEquilibrium, ReferenceSystem, Residual};
 use nalgebra::{SVector, U2};
 use ndarray::{Array1, Array2, ArrayView2};
 use quantity::{KELVIN, PASCAL, Pressure, Temperature};
-use serde::{Deserialize, Serialize};
-
-/// The pressure column doubles as the initial guess passed to the VLE solver.
-#[derive(Deserialize, Serialize)]
-pub struct BubblePointRecord {
-    pub temperature_k: f64,
-    pub liquid_molefrac_1: f64,
-    pub bubble_pressure_pa: f64,
-}
-
-impl DatasetRecord for BubblePointRecord {
-    const N_INPUTS: usize = 3;
-
-    fn input(&self, column: usize) -> f64 {
-        match column {
-            0 => self.temperature_k,
-            1 => self.liquid_molefrac_1,
-            2 => self.bubble_pressure_pa,
-            _ => unreachable!("invalid bubble point input column"),
-        }
-    }
-
-    fn target(&self) -> f64 {
-        self.bubble_pressure_pa
-    }
-}
 
 pub fn bubble_point_pressure_ad<
     E: Residual<U2, Gradient<P>>,

diff --git a/crates/feos-core/src/ad/properties/dew_point_pressure.rs b/crates/feos-core/src/ad/properties/dew_point_pressure.rs
@@ -1,36 +1,9 @@
 use crate::ad::Gradient;
-use crate::ad::dataset::DatasetRecord;
 use crate::ad::{ParametersAD, vectorize, vectorize_ad};
 use crate::{Composition, Contributions, FeosResult, PhaseEquilibrium, ReferenceSystem, Residual};
 use nalgebra::{SVector, U2};
 use ndarray::{Array1, Array2, ArrayView2};
 use quantity::{KELVIN, PASCAL, Pressure, Temperature};
-use serde::{Deserialize, Serialize};
-
-/// The pressure column doubles as the initial guess passed to the VLE solver.
-#[derive(Deserialize, Serialize)]
-pub struct DewPointRecord {
-    pub temperature_k: f64,
-    pub vapor_molefrac_1: f64,
-    pub dew_pressure_pa: f64,
-}
-
-impl DatasetRecord for DewPointRecord {
-    const N_INPUTS: usize = 3;
-
-    fn input(&self, column: usize) -> f64 {
-        match column {
-            0 => self.temperature_k,
-            1 => self.vapor_molefrac_1,
-            2 => self.dew_pressure_pa,
-            _ => unreachable!("invalid dew point input column"),
-        }
-    }
-
-    fn target(&self) -> f64 {
-        self.dew_pressure_pa
-    }
-}
 
 pub fn dew_point_pressure_ad<
     E: Residual<U2, Gradient<P>>,

diff --git a/crates/feos-core/src/ad/properties/enthalpy_of_vaporization.rs b/crates/feos-core/src/ad/properties/enthalpy_of_vaporization.rs
@@ -1,30 +1,10 @@
 use crate::ad::Gradient;
-use crate::ad::dataset::DatasetRecord;
 use crate::ad::{ParametersAD, vectorize, vectorize_ad};
 use crate::{FeosResult, PhaseEquilibrium, ReferenceSystem, Residual};
 use nalgebra::U1;
 use ndarray::{Array1, Array2, ArrayView2};
 use num_dual::{DualNum, DualStruct, first_derivative, partial2};
 use quantity::{JOULE, KELVIN, MOL, MolarEnergy, Temperature};
-use serde::{Deserialize, Serialize};
-
-#[derive(Deserialize, Serialize)]
-pub struct EnthalpyOfVaporizationRecord {
-    pub temperature_k: f64,
-    pub dh_vap_j_mol: f64,
-}
-
-impl DatasetRecord for EnthalpyOfVaporizationRecord {
-    const N_INPUTS: usize = 1;
-
-    fn input(&self, _column: usize) -> f64 {
-        self.temperature_k
-    }
-
-    fn target(&self) -> f64 {
-        self.dh_vap_j_mol
-    }
-}
 
 pub fn enthalpy_of_vaporization_ad<E: Residual<U1, Gradient<P>>, const P: usize>(
     eos: &E,

diff --git a/crates/feos-core/src/ad/properties/equilibrium_liquid_density.rs b/crates/feos-core/src/ad/properties/equilibrium_liquid_density.rs
@@ -1,30 +1,10 @@
 use crate::ad::Gradient;
-use crate::ad::dataset::DatasetRecord;
 use crate::ad::{ParametersAD, vectorize, vectorize_ad};
 use crate::{FeosResult, PhaseEquilibrium, Residual};
 use nalgebra::U1;
 use ndarray::{Array1, Array2, ArrayView2};
 use num_dual::DualStruct;
 use quantity::{Density, KELVIN, KILO, METER, MOL, Pressure, Temperature};
-use serde::{Deserialize, Serialize};
-
-#[derive(Deserialize, Serialize)]
-pub struct EquilibriumLiquidDensityRecord {
-    pub temperature_k: f64,
-    pub liquid_density_kmol_m3: f64,
-}
-
-impl DatasetRecord for EquilibriumLiquidDensityRecord {
-    const N_INPUTS: usize = 1;
-
-    fn input(&self, _column: usize) -> f64 {
-        self.temperature_k
-    }
-
-    fn target(&self) -> f64 {
-        self.liquid_density_kmol_m3
-    }
-}
 
 pub fn equilibrium_liquid_density_ad<E: Residual<U1, Gradient<P>>, const P: usize>(
     eos: &E,

diff --git a/crates/feos-core/src/ad/properties/liquid_density.rs b/crates/feos-core/src/ad/properties/liquid_density.rs
@@ -1,37 +1,12 @@
 use crate::DensityInitialization::Liquid;
 use crate::ad::Gradient;
-use crate::ad::dataset::DatasetRecord;
 use crate::ad::{ParametersAD, vectorize, vectorize_ad};
 use crate::density_iteration::density_iteration;
 use crate::{FeosResult, ReferenceSystem, Residual, State};
 use nalgebra::U1;
 use ndarray::{Array1, Array2, ArrayView2};
 use num_dual::DualStruct;
 use quantity::{Density, KELVIN, KILO, METER, MOL, Moles, PASCAL, Pressure, Temperature};
-use serde::{Deserialize, Serialize};
-
-#[derive(Deserialize, Serialize)]
-pub struct LiquidDensityRecord {
-    pub temperature_k: f64,
-    pub pressure_pa: f64,
-    pub liquid_density_kmol_m3: f64,
-}
-
-impl DatasetRecord for LiquidDensityRecord {
-    const N_INPUTS: usize = 2;
-
-    fn input(&self, column: usize) -> f64 {
-        match column {
-            0 => self.temperature_k,
-            1 => self.pressure_pa,
-            _ => unreachable!("invalid liquid density input column"),
-        }
-    }
-
-    fn target(&self) -> f64 {
-        self.liquid_density_kmol_m3
-    }
-}
 
 pub fn liquid_density_ad<E: Residual<U1, Gradient<P>>, const P: usize>(
     eos: &E,