fix pets and python bindings

feos-org · prehner · Jul 13, 2022 · Jul 3, 2022 · Jul 3, 2022 · Jul 3, 2022
commit ef6e28edc2b3df792cdb9d74ccca90255dd8feeb
diff --git a/Cargo.toml b/Cargo.toml
@@ -53,6 +53,6 @@ estimator = []
 pcsaft = ["feos-saft/association"]
 gc_pcsaft = ["feos-saft/association"]
 uvtheory = ["lazy_static"]
-pets = []
+pets = ["feos-saft"]
 python = ["pyo3", "numpy", "feos-core/python", "feos-dft?/python", "feos-saft?/python"]
 all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets"]
diff --git a/feos-saft/Cargo.toml b/feos-saft/Cargo.toml
@@ -23,6 +23,7 @@ feos-dft = { version = "0.2", path = "../feos-dft", optional = true }
 ndarray = { version = "0.15", features = ["serde"] }
 pyo3 = { version = "0.16", optional = true }
 serde = "1.0"
+serde_json = "1.0"
 
 [features]
 default = []

diff --git a/feos-saft/src/association/mod.rs b/feos-saft/src/association/mod.rs
@@ -10,9 +10,11 @@ use std::fmt;
 use std::rc::Rc;
 
 #[cfg(feature = "dft")]
-pub(crate) mod dft;
+mod dft;
 #[cfg(feature = "python")]
-pub(crate) mod python;
+mod python;
+#[cfg(feature = "python")]
+pub use python::PyAssociationRecord;
 
 /// Pure component association parameters
 #[derive(Serialize, Deserialize, Clone, Default)]

diff --git a/feos-saft/src/lib.rs b/feos-saft/src/lib.rs
@@ -5,5 +5,7 @@ pub use hard_sphere::{HardSphere, HardSphereProperties, MonomerShape};
 
 #[cfg(feature = "association")]
 mod association;
+#[cfg(all(feature = "association", feature = "python"))]
+pub use association::PyAssociationRecord;
 #[cfg(feature = "association")]
 pub use association::{Association, AssociationParameters, AssociationRecord};
diff --git a/src/gc_pcsaft/python/mod.rs b/src/gc_pcsaft/python/mod.rs
@@ -2,14 +2,14 @@
 use super::dft::GcPcSaftFunctionalParameters;
 use super::eos::GcPcSaftEosParameters;
 use super::record::GcPcSaftRecord;
-use crate::association::python::PyAssociationRecord;
 use feos_core::joback::JobackRecord;
 use feos_core::parameter::{
     BinaryRecord, IdentifierOption, ParameterError, ParameterHetero, SegmentRecord,
 };
 use feos_core::python::joback::PyJobackRecord;
 use feos_core::python::parameter::{PyBinarySegmentRecord, PyChemicalRecord, PyIdentifier};
 use feos_core::{impl_json_handling, impl_parameter_from_segments, impl_segment_record};
+use feos_saft::PyAssociationRecord;
 #[cfg(feature = "dft")]
 use numpy::{PyArray2, ToPyArray};
 use pyo3::prelude::*;
@@ -151,6 +151,7 @@ pub fn gc_pcsaft(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyIdentifier>()?;
     m.add_class::<PyChemicalRecord>()?;
     m.add_class::<PyJobackRecord>()?;
+    m.add_class::<PyAssociationRecord>()?;
 
     m.add_class::<PyGcPcSaftRecord>()?;
     m.add_class::<PySegmentRecord>()?;

diff --git a/src/pcsaft/python.rs b/src/pcsaft/python.rs
@@ -1,5 +1,4 @@
 use super::parameters::{PcSaftBinaryRecord, PcSaftParameters, PcSaftRecord};
-use crate::association::python::PyAssociationRecord;
 use feos_core::joback::JobackRecord;
 use feos_core::parameter::{
     BinaryRecord, Identifier, IdentifierOption, Parameter, ParameterError, PureRecord,
@@ -8,6 +7,7 @@ use feos_core::parameter::{
 use feos_core::python::joback::PyJobackRecord;
 use feos_core::python::parameter::*;
 use feos_core::*;
+use feos_saft::PyAssociationRecord;
 use numpy::{PyArray2, PyReadonlyArray2, ToPyArray};
 use pyo3::exceptions::PyTypeError;
 use pyo3::prelude::*;
@@ -161,6 +161,7 @@ pub fn pcsaft(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyIdentifier>()?;
     m.add_class::<PyChemicalRecord>()?;
     m.add_class::<PyJobackRecord>()?;
+    m.add_class::<PyAssociationRecord>()?;
 
     m.add_class::<PyPcSaftRecord>()?;
     m.add_class::<PyPureRecord>()?;

diff --git a/src/pets/dft/mod.rs b/src/pets/dft/mod.rs
@@ -5,12 +5,10 @@ use feos_core::joback::Joback;
 use feos_core::parameter::Parameter;
 use feos_core::{IdealGasContribution, MolarWeight};
 use feos_dft::adsorption::FluidParameters;
-use feos_dft::fundamental_measure_theory::{
-    FMTContribution, FMTProperties, FMTVersion, MonomerShape,
-};
 use feos_dft::solvation::PairPotential;
 use feos_dft::{FunctionalContribution, HelmholtzEnergyFunctional, MoleculeShape, DFT};
-use ndarray::{Array, Array1, Array2};
+use feos_saft::{FMTContribution, FMTVersion, HardSphereProperties, MonomerShape};
+use ndarray::{Array1, Array2};
 use num_dual::DualNum;
 use pure_pets_functional::*;
 use quantity::si::*;
@@ -117,11 +115,7 @@ impl MolarWeight<SIUnit> for PetsFunctional {
     }
 }
 
-impl FMTProperties for PetsParameters {
-    fn component_index(&self) -> Array1<usize> {
-        Array::from_shape_fn(self.sigma.len(), |i| i)
-    }
-
+impl HardSphereProperties for PetsParameters {
     fn monomer_shape<N: DualNum<f64>>(&self, _: N) -> MonomerShape<N> {
         MonomerShape::Spherical(self.sigma.len())
     }

diff --git a/src/pets/dft/pure_pets_functional.rs b/src/pets/dft/pure_pets_functional.rs
@@ -1,10 +1,10 @@
 use crate::pets::eos::dispersion::{A, B};
 use crate::pets::parameters::PetsParameters;
 use feos_core::{EosError, EosResult};
-use feos_dft::fundamental_measure_theory::FMTVersion;
 use feos_dft::{
     FunctionalContributionDual, WeightFunction, WeightFunctionInfo, WeightFunctionShape,
 };
+use feos_saft::FMTVersion;
 use ndarray::*;
 use num_dual::*;
 use std::f64::consts::{FRAC_PI_6, PI};

diff --git a/tests/gc_pcsaft/dft.rs b/tests/gc_pcsaft/dft.rs
@@ -3,10 +3,9 @@
 use approx::assert_relative_eq;
 use feos::gc_pcsaft::{
     GcPcSaft, GcPcSaftEosParameters, GcPcSaftFunctional, GcPcSaftFunctionalParameters,
-    GcPcSaftRecord,
 };
 use feos_core::parameter::{
-    self, ChemicalRecord, Identifier, IdentifierOption, ParameterHetero, SegmentRecord,
+    ChemicalRecord, Identifier, IdentifierOption, ParameterHetero, SegmentRecord,
 };
 use feos_core::{PhaseEquilibrium, State, StateBuilder, Verbosity};
 use feos_dft::adsorption::{ExternalPotential, Pore1D, PoreSpecification};