Release v0.2.0

feos-org · prehner · Apr 12, 2022 · Mar 9, 2022 · Mar 10, 2022 · Mar 10, 2022
commit 409de331076584a62402344a54b2cd991ade0069
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -6,6 +6,14 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
+## [0.2.0] - 2022-03-09
+### Packaging
+- Updated `pyo3` and `numpy` dependencies to 0.16.
+- Updated `quantity` dependency to 0.5.
+- Updated `num-dual` dependency to 0.5.
+- Updated `feos-core` dependency to 0.2.
+- Updated `ang` dependency to 0.6.
+
 ## [0.1.3] - 2022-02-17
 ### Fixed
 - The pore volume for `Pore3D` is now also accesible from Python. [#16](https://github.com/feos-org/feos-dft/pull/16)

diff --git a/Cargo.toml b/Cargo.toml
@@ -16,22 +16,22 @@ exclude = ["/.github/*", "*.ipynb"]
 rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
 
 [dependencies]
-quantity = { version = "0.4", features = ["linalg"] }
-feos-core = "0.1"
-num-dual = "0.4"
+quantity = { version = "0.5", features = ["linalg"] }
+feos-core = { path = "../feos-core" }
+num-dual = "0.5"
 ndarray = { version = "0.15", features = ["serde", "rayon"] }
 ndarray-stats = "0.5"
 rustdct = "0.7"
 rustfft = "6.0"
 log = "0.4"
-ang = "0.5"
+ang = "0.6"
 num-traits = "0.2"
 libc = "0.2"
 gauss-quad = "0.1"
 petgraph = "0.6"
-numpy = { version = "0.15", optional = true }
-pyo3 = { version = "0.15", optional = true }
+numpy = { version = "0.16", optional = true }
+pyo3 = { version = "0.16", optional = true }
 
 [features]
 default = []
-python = ["pyo3", "numpy", "feos-core/python"]
+python = ["pyo3", "numpy", "feos-core/python"]
diff --git a/README.md b/README.md
@@ -12,7 +12,7 @@ Add this to your `Cargo.toml`
 
 ```toml
 [dependencies]
-feos-dft = "0.1"
+feos-dft = "0.2"
 ```
 
 ## Test building python wheel

diff --git a/build_wheel/Cargo.toml b/build_wheel/Cargo.toml
@@ -9,5 +9,5 @@ crate-type = ["cdylib"]
 
 [dependencies]
 feos-dft = { path = "..", features = ["python"] }
-pyo3 = { version = "0.15", features = ["extension-module", "abi3", "abi3-py36"] }
+pyo3 = { version = "0.16", features = ["extension-module", "abi3", "abi3-py37"] }
 
diff --git a/src/adsorption/mod.rs b/src/adsorption/mod.rs
@@ -2,7 +2,7 @@
 use super::functional::{HelmholtzEnergyFunctional, DFT};
 use super::solver::DFTSolver;
 use feos_core::{
-    Contributions, EosError, EosResult, EosUnit, EquationOfState, StateBuilder, VLEOptions,
+    Contributions, EosError, EosResult, EosUnit, EquationOfState, SolverOptions, StateBuilder,
 };
 use ndarray::{arr1, Array1, Dimension, Ix1, Ix3};
 use quantity::{QuantityArray1, QuantityArray2, QuantityScalar};
@@ -179,7 +179,7 @@ where
             pore,
             molefracs,
             solver,
-            VLEOptions::default(),
+            SolverOptions::default(),
         );
         if let Ok(equilibrium) = equilibrium {
             let pressure = pressure.equilibrium(&equilibrium)?;
@@ -259,9 +259,9 @@ where
             .pressure(pressure.get(0))
             .moles(&moles)
             .build()?;
-        if functional.components() > 1 && !bulk.is_stable(VLEOptions::default())? {
+        if functional.components() > 1 && !bulk.is_stable(SolverOptions::default())? {
             bulk = bulk
-                .tp_flash(None, VLEOptions::default(), None)?
+                .tp_flash(None, SolverOptions::default(), None)?
                 .vapor()
                 .clone();
         }
@@ -273,9 +273,9 @@ where
                 .pressure(pressure.get(i))
                 .moles(&moles)
                 .build()?;
-            if functional.components() > 1 && !bulk.is_stable(VLEOptions::default())? {
+            if functional.components() > 1 && !bulk.is_stable(SolverOptions::default())? {
                 bulk = bulk
-                    .tp_flash(None, VLEOptions::default(), None)?
+                    .tp_flash(None, SolverOptions::default(), None)?
                     .vapor()
                     .clone();
             }
@@ -299,7 +299,7 @@ where
         pore: &S,
         molefracs: Option<&Array1<f64>>,
         solver: Option<&DFTSolver>,
-        options: VLEOptions,
+        options: SolverOptions,
     ) -> EosResult<Adsorption<U, D, F>> {
         let moles =
             functional.validate_moles(molefracs.map(|x| x * U::reference_moles()).as_ref())?;
@@ -395,11 +395,11 @@ where
         QuantityArray1::from_shape_fn(self.profiles.len(), |i| match &self.profiles[i] {
             Ok(p) => {
                 if p.profile.bulk.eos.components() > 1
-                    && !p.profile.bulk.is_stable(VLEOptions::default()).unwrap()
+                    && !p.profile.bulk.is_stable(SolverOptions::default()).unwrap()
                 {
                     p.profile
                         .bulk
-                        .tp_flash(None, VLEOptions::default(), None)
+                        .tp_flash(None, SolverOptions::default(), None)
                         .unwrap()
                         .vapor()
                         .pressure(Contributions::Total)
@@ -415,11 +415,11 @@ where
         QuantityArray1::from_shape_fn(self.profiles.len(), |i| match &self.profiles[i] {
             Ok(p) => {
                 if p.profile.bulk.eos.components() > 1
-                    && !p.profile.bulk.is_stable(VLEOptions::default()).unwrap()
+                    && !p.profile.bulk.is_stable(SolverOptions::default()).unwrap()
                 {
                     p.profile
                         .bulk
-                        .tp_flash(None, VLEOptions::default(), None)
+                        .tp_flash(None, SolverOptions::default(), None)
                         .unwrap()
                         .vapor()
                         .molar_gibbs_energy(Contributions::Total)

diff --git a/src/functional.rs b/src/functional.rs
@@ -186,8 +186,8 @@ impl<T: HelmholtzEnergyFunctional> DFT<T> {
         D::Larger: Dimension<Smaller = D>,
     {
         // Calculate residual Helmholtz energy density and functional derivative
-        let t = temperature.to_reduced(U::reference_temperature()).unwrap();
-        let rho = density.to_reduced(U::reference_density()).unwrap();
+        let t = temperature.to_reduced(U::reference_temperature())?;
+        let rho = density.to_reduced(U::reference_density())?;
         let (mut f, dfdrho) = self.functional_derivative(t, &rho, convolver)?;
 
         // calculate the grand potential density

diff --git a/src/python/adsorption/mod.rs b/src/python/adsorption/mod.rs
@@ -219,7 +219,7 @@ macro_rules! impl_adsorption_isotherm {
                 solver: Option<PyDFTSolver>,
                 max_iter: Option<usize>,
                 tol: Option<f64>,
-                verbosity: Option<PyVerbosity>,
+                verbosity: Option<Verbosity>,
             ) -> PyResult<Self> {
                 Ok(Self(Adsorption::phase_equilibrium(
                     &functional.0,
@@ -229,7 +229,7 @@ macro_rules! impl_adsorption_isotherm {
                     &pore.0,
                     molefracs.map(|x| x.to_owned_array()).as_ref(),
                     solver.map(|s| s.0).as_ref(),
-                    (max_iter, tol, verbosity.map(|v| v.0)).into(),
+                    (max_iter, tol, verbosity).into(),
                 )?))
             }
 

diff --git a/src/python/fundamental_measure_theory.rs b/src/python/fundamental_measure_theory.rs
@@ -4,7 +4,6 @@ use crate::functional::DFT;
 use crate::fundamental_measure_theory::{FMTFunctional, FMTVersion};
 use crate::solvation::*;
 use crate::*;
-use feos_core::python::{PyContributions, PyVerbosity};
 use feos_core::*;
 use numpy::*;
 use pyo3::exceptions::PyValueError;

diff --git a/src/python/mod.rs b/src/python/mod.rs
@@ -1,6 +1,6 @@
 use pyo3::prelude::*;
 use pyo3::wrap_pymodule;
-use quantity::python::PyInit_quantity;
+use quantity::python::__PYO3_PYMODULE_DEF_QUANTITY;
 
 mod adsorption;
 mod fundamental_measure_theory;

diff --git a/src/python/profile.rs b/src/python/profile.rs
@@ -117,14 +117,14 @@ macro_rules! impl_profile {
             /// Returns
             /// -------
             /// SIArray
-            #[args(contributions = "PyContributions::Total()")]
+            #[args(contributions = "Contributions::Total")]
             #[pyo3(text_signature = "($self, contributions)")]
             fn entropy_density(
                 &mut self,
-                contributions: PyContributions,
+                contributions: Contributions,
             ) -> PyResult<$si_arr> {
                 Ok($si_arr::from(
-                    self.0.profile.entropy_density(contributions.0)?,
+                    self.0.profile.entropy_density(contributions)?,
                 ))
             }
 
@@ -139,14 +139,14 @@ macro_rules! impl_profile {
             /// Returns
             /// -------
             /// SINumber
-            #[args(contributions = "PyContributions::Total()")]
+            #[args(contributions = "Contributions::Total")]
             #[pyo3(text_signature = "($self, contributions)")]
             fn entropy(
                 &mut self,
-                contributions: PyContributions,
+                contributions: Contributions,
             ) -> PyResult<PySINumber> {
                 Ok(PySINumber::from(
-                    self.0.profile.entropy(contributions.0)?,
+                    self.0.profile.entropy(contributions)?,
                 ))
             }
 
@@ -161,14 +161,14 @@ macro_rules! impl_profile {
             /// Returns
             /// -------
             /// SINumber
-            #[args(contributions = "PyContributions::Total()")]
+            #[args(contributions = "Contributions::Total")]
             #[pyo3(text_signature = "($self, contributions)")]
             fn internal_energy(
                 &mut self,
-                contributions: PyContributions,
+                contributions: Contributions,
             ) -> PyResult<PySINumber> {
                 Ok(PySINumber::from(
-                    self.0.profile.internal_energy(contributions.0)?,
+                    self.0.profile.internal_energy(contributions)?,
                 ))
             }
         }

diff --git a/src/python/solver.rs b/src/python/solver.rs
@@ -130,10 +130,7 @@ impl PyDFTSolver {
     fn _repr_markdown_(&self) -> String {
         self.0._repr_markdown_()
     }
-}
 
-#[pyproto]
-impl pyo3::class::basic::PyObjectProtocol for PyDFTSolver {
     fn __repr__(&self) -> PyResult<String> {
         Ok(self.0.to_string())
     }