Fix warnings and re-export si_units as feos.si

feos-org · prehner · Oct 28, 2024 · Sep 23, 2024 · Sep 23, 2024 · Sep 24, 2024
commit 208a83b1a00e130f92951a86f58cf82d857a9f77
diff --git a/feos-core/src/phase_equilibria/phase_diagram_pure.rs b/feos-core/src/phase_equilibria/phase_diagram_pure.rs
@@ -2,7 +2,9 @@ use super::PhaseEquilibrium;
 use crate::equation_of_state::Residual;
 use crate::errors::EosResult;
 use crate::state::{State, StateVec};
-use crate::{ReferenceSystem, SolverOptions};
+#[cfg(feature = "rayon")]
+use crate::ReferenceSystem;
+use crate::SolverOptions;
 #[cfg(feature = "rayon")]
 use ndarray::{Array1, ArrayView1, Axis};
 use quantity::Temperature;

diff --git a/feos-dft/src/python/solver.rs b/feos-dft/src/python/solver.rs
@@ -168,7 +168,7 @@ impl PyDFTSolverLog {
 
     #[getter]
     fn get_time(&self) -> Time<Array1<f64>> {
-        self.0.time().into()
+        self.0.time()
     }
 
     #[getter]

diff --git a/src/python/mod.rs b/src/python/mod.rs
@@ -34,7 +34,6 @@ use dft::dft as dft_module;
 pub fn feos(m: &Bound<'_, PyModule>) -> PyResult<()> {
     m.add("__version__", env!("CARGO_PKG_VERSION"))?;
     // m.add_wrapped(wrap_pymodule!(quantity_module))?;
-    todo!();
 
     m.add_wrapped(wrap_pymodule!(eos_module))?;
     #[cfg(feature = "dft")]
@@ -57,7 +56,7 @@ pub fn feos(m: &Bound<'_, PyModule>) -> PyResult<()> {
     #[cfg(feature = "saftvrmie")]
     m.add_wrapped(wrap_pymodule!(saftvrmie_module))?;
 
-    set_path(m, "feos.si", "quantity")?;
+    // set_path(m, "feos.si", "quantity")?;
     set_path(m, "feos.eos", "eos")?;
     #[cfg(feature = "estimator")]
     set_path(m, "feos.eos.estimator", "eos.estimator_eos")?;
@@ -83,15 +82,15 @@ pub fn feos(m: &Bound<'_, PyModule>) -> PyResult<()> {
     #[cfg(feature = "saftvrmie")]
     set_path(m, "feos.saftvrmie", "saftvrmie")?;
 
+    // re-export si_units within feos. Overriding __module__ is required for pickling.
     m.py().run_bound(
         "\
 import sys
-quantity.SINumber.__module__ = 'feos.si'
-quantity.SIArray1.__module__ = 'feos.si'
-quantity.SIArray2.__module__ = 'feos.si'
-quantity.SIArray3.__module__ = 'feos.si'
-quantity.SIArray4.__module__ = 'feos.si'
-    ",
+import si_units
+sys.modules['feos.si'] = si_units
+si_units.PySIObject.__module__ = 'feos.si'
+si_units.PyAngle.__module__ = 'feos.si'
+        ",
         None,
         Some(&m.dict()),
     )?;

diff --git a/src/saftvrqmie/python.rs b/src/saftvrqmie/python.rs
@@ -193,13 +193,13 @@ impl PySaftVRQMieParameters {
     /// Returns
     /// -------
     /// PySIArray2
-    fn sigma_eff(&self, temperature: Temperature) -> PyResult<Length<Array2<f64>>> {
+    fn sigma_eff(&self, temperature: Temperature) -> Length<Array2<f64>> {
         let n = self.0.m.len();
-        let t: Temperature = temperature.try_into()?;
+        let t = temperature.to_reduced();
         let sigma_eff_ij = Array2::from_shape_fn((n, n), |(i, j)| -> f64 {
-            self.0.calc_sigma_eff_ij(i, j, t.to_reduced())
+            self.0.calc_sigma_eff_ij(i, j, t)
         });
-        Ok(sigma_eff_ij * ANGSTROM)
+        sigma_eff_ij * ANGSTROM
     }
 
     /// Calculate effective epsilon_k.
@@ -212,13 +212,13 @@ impl PySaftVRQMieParameters {
     /// Returns
     /// -------
     /// PySIArray2
-    fn epsilon_k_eff(&self, temperature: Temperature) -> PyResult<Temperature<Array2<f64>>> {
+    fn epsilon_k_eff(&self, temperature: Temperature) -> Temperature<Array2<f64>> {
         let n = self.0.m.len();
-        let t: Temperature = temperature.try_into()?;
+        let t = temperature.to_reduced();
         let epsilon_k_eff = Array2::from_shape_fn((n, n), |(i, j)| -> f64 {
-            self.0.calc_epsilon_k_eff_ij(i, j, t.to_reduced())
+            self.0.calc_epsilon_k_eff_ij(i, j, t)
         });
-        Ok(epsilon_k_eff * KELVIN)
+        epsilon_k_eff * KELVIN
     }
 
     /// Calculate temperature dependent diameter.
@@ -231,17 +231,16 @@ impl PySaftVRQMieParameters {
     /// Returns
     /// -------
     /// PySIArray2
-    fn diameter(&self, temperature: Temperature) -> PyResult<Length<Array2<f64>>> {
+    fn diameter(&self, temperature: Temperature) -> Length<Array2<f64>> {
         let n = self.0.m.len();
-        let t: Temperature = temperature.try_into()?;
+        let t = temperature.to_reduced();
         let sigma_eff_ij = Array2::from_shape_fn((n, n), |(i, j)| -> f64 {
-            self.0.calc_sigma_eff_ij(i, j, t.to_reduced())
+            self.0.calc_sigma_eff_ij(i, j, t)
         });
         let diameter = Array2::from_shape_fn((n, n), |(i, j)| -> f64 {
-            self.0
-                .hs_diameter_ij(i, j, t.to_reduced(), sigma_eff_ij[[i, j]])
+            self.0.hs_diameter_ij(i, j, t, sigma_eff_ij[[i, j]])
         });
-        Ok(diameter * ANGSTROM)
+        diameter * ANGSTROM
     }
 
     /// Calculate FH pre-factor D.
@@ -254,13 +253,12 @@ impl PySaftVRQMieParameters {
     /// Returns
     /// -------
     /// PySIArray2
-    fn quantum_d(&self, temperature: Temperature) -> PyResult<Area<Array2<f64>>> {
+    fn quantum_d(&self, temperature: Temperature) -> Area<Array2<f64>> {
         let n = self.0.m.len();
-        let t: Temperature = temperature.try_into()?;
-        let quantum_d = Array2::from_shape_fn((n, n), |(i, j)| -> f64 {
-            self.0.quantum_d_ij(i, j, t.to_reduced())
-        });
-        Ok(quantum_d * (ANGSTROM * ANGSTROM))
+        let t = temperature.to_reduced();
+        let quantum_d =
+            Array2::from_shape_fn((n, n), |(i, j)| -> f64 { self.0.quantum_d_ij(i, j, t) });
+        quantum_d * (ANGSTROM * ANGSTROM)
     }
 
     /// Calculate de Boer parameter.