Python fixes

feos-org · g-bauer · Feb 26, 2024 · Feb 12, 2024 · Feb 12, 2024 · Feb 13, 2024
commit 00696883cdc77d50576d318fd7592ee6066ab4e6
diff --git a/Cargo.toml b/Cargo.toml
@@ -68,7 +68,8 @@ pets = []
 saftvrqmie = []
 rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
 python = ["pyo3", "numpy", "quantity/python", "feos-core/python", "feos-dft?/python", "rayon"]
-all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie"]
+all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "pets", "saftvrqmie"]
+#all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie"]
 
 [[bench]]
 name = "state_properties"

diff --git a/feos-core/src/python/parameter/mod.rs b/feos-core/src/python/parameter/mod.rs
@@ -581,7 +581,7 @@ macro_rules! impl_parameter {
                 binary_records: Option<&PyAny>,
                 identifier_option: IdentifierOption,
             ) -> PyResult<Self> {
-                let prs = pure_records.into_iter().map(|pr| pr.0).collect();
+                let prs: Vec<_> = pure_records.into_iter().map(|pr| pr.0).collect();
                 let binary_records = binary_records
                     .map(|binary_records| {
                         if let Ok(br) = binary_records.extract::<PyReadonlyArray2<f64>>() {

diff --git a/feos-core/src/python/user_defined.rs b/feos-core/src/python/user_defined.rs
@@ -1,6 +1,6 @@
 use crate::si::MolarWeight;
 use crate::{Components, IdealGas, Residual, StateHD};
-use ndarray::Array1;
+use ndarray::{Array1, ScalarOperand};
 use num_dual::*;
 use numpy::convert::IntoPyArray;
 use numpy::{PyArray, PyReadonlyArray1, PyReadonlyArrayDyn};
@@ -62,8 +62,8 @@ impl Components for PyIdealGas {
 macro_rules! impl_ideal_gas {
     ($($py_hd_id:ident, $hd_ty:ty);*) => {
         impl IdealGas for PyIdealGas {
-            fn ideal_gas_name(&self) -> String {
-                "Python".to_string()
+            fn ideal_gas_model(&self) -> String {
+                "Ideal gas (Python)".to_string()
             }
 
             fn ln_lambda3<D: DualNum<f64> + Copy>(&self, temperature: D) -> Array1<D> {
@@ -206,7 +206,7 @@ macro_rules! impl_residual {
                 panic!("helmholtz_energy: input data type not understood")
             }
 
-            fn residual_helmholtz_energy_contributions<D: DualNum<f64> + Copy>(
+            fn residual_helmholtz_energy_contributions<D: DualNum<f64> + Copy + ScalarOperand>(
                     &self,
                     state: &StateHD<D>,
                 ) -> Vec<(String, D)> {

diff --git a/src/python/eos.rs b/src/python/eos.rs
@@ -23,7 +23,7 @@ use crate::saftvrqmie::python::PySaftVRQMieParameters;
 #[cfg(feature = "saftvrqmie")]
 use crate::saftvrqmie::{SaftVRQMie, SaftVRQMieOptions};
 #[cfg(feature = "uvtheory")]
-use crate::uvtheory::python::PyUVParameters;
+use crate::uvtheory::python::PyUVTheoryParameters;
 #[cfg(feature = "uvtheory")]
 use crate::uvtheory::{Perturbation, UVTheory, UVTheoryOptions, VirialOrder};
 
@@ -233,7 +233,7 @@ impl PyEquationOfState {
         text_signature = "(parameters, max_eta=0.5, perturbation, virial_order)"
     )]
     fn uvtheory(
-        parameters: PyUVParameters,
+        parameters: PyUVTheoryParameters,
         max_eta: f64,
         perturbation: Perturbation,
         virial_order: VirialOrder,

diff --git a/src/uvtheory/python.rs b/src/uvtheory/python.rs
@@ -1,4 +1,4 @@
-use super::parameters::{NoRecord, UVBinaryRecord, UVParameters, UVRecord};
+use super::parameters::{NoRecord, UVTheoryBinaryRecord, UVTheoryParameters, UVTheoryRecord};
 use super::{Perturbation, VirialOrder};
 use feos_core::parameter::{
     BinaryRecord, Identifier, IdentifierOption, Parameter, ParameterError, PureRecord,
@@ -17,36 +17,36 @@ use std::sync::Arc;
 struct PyNoRecord(NoRecord);
 
 /// Create a set of UV Theory parameters from records.
-#[pyclass(name = "UVRecord")]
+#[pyclass(name = "UVTheoryRecord")]
 #[derive(Clone)]
-pub struct PyUVRecord(UVRecord);
+pub struct PyUVTheoryRecord(UVTheoryRecord);
 
 #[pymethods]
-impl PyUVRecord {
+impl PyUVTheoryRecord {
     #[new]
     #[pyo3(text_signature = "(rep, att, sigma, epsilon_k)")]
     fn new(rep: f64, att: f64, sigma: f64, epsilon_k: f64) -> Self {
-        Self(UVRecord::new(rep, att, sigma, epsilon_k))
+        Self(UVTheoryRecord::new(rep, att, sigma, epsilon_k))
     }
 
     fn __repr__(&self) -> PyResult<String> {
         Ok(self.0.to_string())
     }
 }
 
-impl_json_handling!(PyUVRecord);
+impl_json_handling!(PyUVTheoryRecord);
 
-#[pyclass(name = "UVBinaryRecord")]
+#[pyclass(name = "UVTheoryBinaryRecord")]
 #[derive(Clone)]
-pub struct PyUVBinaryRecord(UVBinaryRecord);
-impl_binary_record!(UVBinaryRecord, PyUVBinaryRecord);
+pub struct PyUVTheoryBinaryRecord(UVTheoryBinaryRecord);
+impl_binary_record!(UVTheoryBinaryRecord, PyUVTheoryBinaryRecord);
 
-#[pyclass(name = "UVParameters")]
+#[pyclass(name = "UVTheoryParameters")]
 #[derive(Clone)]
-pub struct PyUVParameters(pub Arc<UVParameters>);
+pub struct PyUVTheoryParameters(pub Arc<UVTheoryParameters>);
 
 #[pymethods]
-impl PyUVParameters {
+impl PyUVTheoryParameters {
     /// Create a set of UV Theory parameters from lists.
     ///
     /// Parameters
@@ -62,7 +62,7 @@ impl PyUVParameters {
     ///
     /// Returns
     /// -------
-    /// UVParameters
+    /// UVTheoryParameters
     #[pyo3(text_signature = "(rep, att, sigma, epsilon_k)")]
     #[staticmethod]
     fn from_lists(
@@ -82,11 +82,11 @@ impl PyUVParameters {
                     None,
                     None,
                 );
-                let model_record = UVRecord::new(rep[i], att[i], sigma[i], epsilon_k[i]);
+                let model_record = UVTheoryRecord::new(rep[i], att[i], sigma[i], epsilon_k[i]);
                 PureRecord::new(identifier, 1.0, model_record)
             })
             .collect();
-        Ok(Self(Arc::new(UVParameters::from_records(
+        Ok(Self(Arc::new(UVTheoryParameters::from_records(
             pure_records,
             None,
         )?)))
@@ -107,22 +107,27 @@ impl PyUVParameters {
     ///
     /// Returns
     /// -------
-    /// UVParameters
+    /// UVTheoryParameters
     ///
     /// # Info
     ///
     /// Molar weight is one. No ideal gas contribution is considered.
     #[pyo3(text_signature = "(rep, att, sigma, epsilon_k)")]
     #[staticmethod]
     fn new_simple(rep: f64, att: f64, sigma: f64, epsilon_k: f64) -> PyResult<Self> {
-        Ok(Self(Arc::new(UVParameters::new_simple(
+        Ok(Self(Arc::new(UVTheoryParameters::new_simple(
             rep, att, sigma, epsilon_k,
         )?)))
     }
 }
 
-impl_pure_record!(UVRecord, PyUVRecord);
-impl_parameter!(UVParameters, PyUVParameters, PyUVRecord, PyUVBinaryRecord);
+impl_pure_record!(UVTheoryRecord, PyUVTheoryRecord);
+impl_parameter!(
+    UVTheoryParameters,
+    PyUVTheoryParameters,
+    PyUVTheoryRecord,
+    PyUVTheoryBinaryRecord
+);
 
 #[pymodule]
 pub fn uvtheory(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
@@ -132,9 +137,9 @@ pub fn uvtheory(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
 
     m.add_class::<Perturbation>()?;
     m.add_class::<VirialOrder>()?;
-    m.add_class::<PyUVRecord>()?;
+    m.add_class::<PyUVTheoryRecord>()?;
     m.add_class::<PyPureRecord>()?;
     m.add_class::<PyBinaryRecord>()?;
-    m.add_class::<PyUVParameters>()?;
+    m.add_class::<PyUVTheoryParameters>()?;
     Ok(())
 }