Use pyo3 v 0.16 and Python compatible enums (#41)

* Removed PyContributions and PyVerbosity and made existing enums python compatible

* remove pyproto from utils

* Rename `Residual` and `ResidualP` (#43)

Co-authored-by: Philipp Rehner <prehner@ethz.ch>
Co-authored-by: Philipp Rehner <69816385+prehner@users.noreply.github.com>

Cargo.toml

@@ -17,18 +17,18 @@ exclude = ["/.github/*", "*.ipynb", "/docs"]
 rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
 
 [dependencies]
-quantity = "0.4"
+quantity = "0.5"
 approx = "0.4"
-num-dual = { version = "0.4", features = ["ndarray"] }
+num-dual = { version = "0.5", features = ["linalg"] }
 ndarray = { version = "0.15", features = ["serde"] }
 num-traits = "0.2"
 thiserror = "1.0"
 serde = { version = "1.0", features = ["derive"] }
 serde_json = "1.0"
 indexmap = "1.7"
 either = "1.6"
-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 = []

build_wheel/Cargo.toml

@@ -10,5 +10,5 @@ crate-type = ["cdylib"]
 
 [dependencies]
 feos-core = { path = "..", features = ["python"] }
-pyo3 = { version = "0.15", features = ["extension-module", "abi3", "abi3-py36"] }
+pyo3 = { version = "0.16", features = ["extension-module", "abi3", "abi3-py37"] }
 

src/phase_equilibria/mod.rs

@@ -18,6 +18,7 @@ pub use phase_diagram_pure::PhaseDiagramPure;
 
 /// Level of detail in the iteration output.
 #[derive(Copy, Clone, PartialOrd, PartialEq)]
+#[cfg_attr(feature = "python", pyo3::pyclass)]
 pub enum Verbosity {
     /// Do not print output.
     None,

src/phase_equilibria/vle_pure.rs

@@ -260,7 +260,7 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
         let density = 0.75 * eos.max_density(None)?;
         let liquid = State::new_nvt(eos, temperature, U::reference_moles() / density, &m)?;
         let z = liquid.compressibility(Contributions::Total);
-        let mu = liquid.chemical_potential(Contributions::Residual);
+        let mu = liquid.chemical_potential(Contributions::ResidualNvt);
         let p = temperature
             * density
             * U::gas_constant()
@@ -427,7 +427,8 @@ impl<U: EosUnit, E: EquationOfState> PhaseEquilibrium<U, E, 2> {
         (0..eos.components())
             .map(|i| {
                 let pure_eos = Rc::new(eos.subset(&[i]));
-                PhaseEquilibrium::pure_t(&pure_eos, temperature, None, SolverOptions::default()).ok()
+                PhaseEquilibrium::pure_t(&pure_eos, temperature, None, SolverOptions::default())
+                    .ok()
             })
             .collect()
     }

src/python/cubic.rs

@@ -3,7 +3,6 @@ use crate::joback::JobackRecord;
 use crate::parameter::{IdentifierOption, Parameter, ParameterError, PureRecord};
 use crate::python::joback::PyJobackRecord;
 use crate::python::parameter::{PyBinaryRecord, PyChemicalRecord, PyIdentifier};
-use crate::python::{PyContributions, PyVerbosity};
 use crate::*;
 use numpy::convert::ToPyArray;
 use numpy::{PyArray1, PyArray2};
@@ -25,10 +24,7 @@ impl PyPengRobinsonRecord {
     fn new(tc: f64, pc: f64, acentric_factor: f64) -> Self {
         Self(PengRobinsonRecord::new(tc, pc, acentric_factor))
     }
-}
 
-#[pyproto]
-impl pyo3::class::basic::PyObjectProtocol for PyPengRobinsonRecord {
     fn __repr__(&self) -> PyResult<String> {
         Ok(self.0.to_string())
     }
@@ -113,8 +109,8 @@ impl_vle_state!(PengRobinson, PyPengRobinson);
 #[pymodule]
 pub fn cubic(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
     m.add_class::<PyIdentifier>()?;
-    m.add_class::<PyVerbosity>()?;
-    m.add_class::<PyContributions>()?;
+    m.add_class::<Verbosity>()?;
+    m.add_class::<Contributions>()?;
     m.add_class::<PyChemicalRecord>()?;
     m.add_class::<PyJobackRecord>()?;
 

src/python/joback.rs

@@ -38,10 +38,7 @@ impl PyJobackRecord {
     fn new(a: f64, b: f64, c: f64, d: f64, e: f64) -> Self {
         Self(JobackRecord::new(a, b, c, d, e))
     }
-}
 
-#[pyproto]
-impl pyo3::class::basic::PyObjectProtocol for PyJobackRecord {
     fn __repr__(&self) -> PyResult<String> {
         Ok(self.0.to_string())
     }

src/python/mod.rs

@@ -1,8 +1,8 @@
-use crate::{Contributions, EosError, Verbosity};
+use crate::EosError;
 use pyo3::exceptions::PyRuntimeError;
 use pyo3::prelude::*;
 use pyo3::{wrap_pymodule, PyErr};
-use quantity::python::PyInit_quantity;
+use quantity::python::__PYO3_PYMODULE_DEF_QUANTITY;
 
 mod cubic;
 mod equation_of_state;
@@ -14,83 +14,8 @@ mod statehd;
 mod user_defined;
 mod utils;
 
-pub use cubic::PyInit_cubic;
-pub use user_defined::PyInit_user_defined;
-
-/// Helmholtz energy contributions to consider
-/// when computing a property.
-#[pyclass(name = "Contributions")]
-#[derive(Copy, Clone)]
-pub struct PyContributions(pub Contributions);
-
-#[pymethods]
-impl PyContributions {
-    /// Only compute ideal gas contribution.
-    #[classattr]
-    #[allow(non_snake_case)]
-    pub fn IdealGas() -> Self {
-        Self(Contributions::IdealGas)
-    }
-
-    /// Only compute residual contribution with respect
-    /// to an ideal gas contribution which is defined at
-    /// T, V, {n}.
-    ///
-    /// See also
-    /// --------
-    /// ResidualP: to use an ideal gas reference defined at T, p, {n}
-    #[classattr]
-    #[allow(non_snake_case)]
-    pub fn Residual() -> Self {
-        Self(Contributions::Residual)
-    }
-
-    /// Only compute residual contribution with respect
-    /// to an ideal gas contribution which is defined at
-    /// T, p, {n}.
-    ///
-    /// See also
-    /// --------
-    /// Residual: to use an ideal gas reference defined at T, V, {n}
-    #[classattr]
-    #[allow(non_snake_case)]
-    pub fn ResidualP() -> Self {
-        Self(Contributions::ResidualP)
-    }
-
-    /// Compute all contributions
-    ///
-    /// Note
-    /// ----
-    /// This is the default for most properties.
-    #[classattr]
-    #[allow(non_snake_case)]
-    pub fn Total() -> Self {
-        Self(Contributions::Total)
-    }
-}
-
-/// Verbosity levels for iterative solvers.
-#[pyclass(name = "Verbosity")]
-#[derive(Copy, Clone)]
-pub struct PyVerbosity(pub Verbosity);
-
-#[pymethods]
-impl PyVerbosity {
-    /// Print a status message at the end of the iteration.
-    #[classattr]
-    #[allow(non_snake_case)]
-    pub fn Result() -> Self {
-        Self(Verbosity::Result)
-    }
-
-    /// Print a detailed progress of the iteration.
-    #[classattr]
-    #[allow(non_snake_case)]
-    pub fn Iter() -> Self {
-        Self(Verbosity::Iter)
-    }
-}
+pub use cubic::__PYO3_PYMODULE_DEF_CUBIC;
+pub use user_defined::__PYO3_PYMODULE_DEF_USER_DEFINED;
 
 impl From<EosError> for PyErr {
     fn from(e: EosError) -> PyErr {

src/python/parameter.rs

@@ -111,10 +111,7 @@ impl PyIdentifier {
     fn set_formula(&mut self, formula: &str) {
         self.0.formula = Some(formula.to_string());
     }
-}
 
-#[pyproto]
-impl pyo3::class::basic::PyObjectProtocol for PyIdentifier {
     fn __repr__(&self) -> PyResult<String> {
         Ok(self.0.to_string())
     }
@@ -205,10 +202,7 @@ impl PyChemicalRecord {
                 .to_object(py),
         }
     }
-}
 
-#[pyproto]
-impl pyo3::class::basic::PyObjectProtocol for PyChemicalRecord {
     fn __repr__(&self) -> PyResult<String> {
         Ok(self.0.to_string())
     }
@@ -271,10 +265,7 @@ impl PyBinaryRecord {
     fn set_model_record(&mut self, model_record: f64) {
         self.0.model_record = model_record;
     }
-}
 
-#[pyproto]
-impl pyo3::class::basic::PyObjectProtocol for PyBinaryRecord {
     fn __repr__(&self) -> PyResult<String> {
         Ok(self.0.to_string())
     }
@@ -337,10 +328,7 @@ impl PyBinarySegmentRecord {
     fn set_model_record(&mut self, model_record: f64) {
         self.0.model_record = model_record;
     }
-}
 
-#[pyproto]
-impl pyo3::class::basic::PyObjectProtocol for PyBinarySegmentRecord {
     fn __repr__(&self) -> PyResult<String> {
         Ok(self.0.to_string())
     }
@@ -428,10 +416,7 @@ macro_rules! impl_pure_record {
             fn set_ideal_gas_record(&mut self, ideal_gas_record: $py_ideal_gas_record) {
                 self.0.ideal_gas_record = Some(ideal_gas_record.0);
             }
-        }
 
-        #[pyproto]
-        impl pyo3::class::basic::PyObjectProtocol for PyPureRecord {
             fn __repr__(&self) -> PyResult<String> {
                 Ok(self.0.to_string())
             }
@@ -540,10 +525,7 @@ macro_rules! impl_segment_record {
             fn set_ideal_gas_record(&mut self, ideal_gas_record: $py_ideal_gas_record) {
                 self.0.ideal_gas_record = Some(ideal_gas_record.0);
             }
-        }
 
-        #[pyproto]
-        impl pyo3::class::basic::PyObjectProtocol for PySegmentRecord {
             fn __repr__(&self) -> PyResult<String> {
                 Ok(self.0.to_string())
             }