feos-org · g-bauer · Jan 24, 2023 · Jan 20, 2023 · Jan 20, 2023 · Jan 20, 2023
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -18,6 +18,12 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - The limitations of the homo gc method for PC-SAFT are enforced more strictly. [#88](https://github.com/feos-org/feos/pull/88)
 - Removed generics for units in all structs and traits in favor of static SI units. [#115](https://github.com/feos-org/feos/pull/115)
 
+### Packaging
+- Updated `pyo3` and `numpy` dependencies to 0.18. [#119](https://github.com/feos-org/feos/pull/119)
+- Updated `quantity` dependency to 0.6. [#119](https://github.com/feos-org/feos/pull/119)
+- Updated `num-dual` dependency to 0.6. [#119](https://github.com/feos-org/feos/pull/119)
+
+
 ## [0.3.0] - 2022-09-14
 - Major restructuring of the entire `feos` project. All individual models are reunited in the `feos` crate. `feos-core` and `feos-dft` still live as individual crates within the `feos` workspace.
 

diff --git a/Cargo.toml b/Cargo.toml
@@ -22,12 +22,12 @@ members = ["feos-core", "feos-dft", "feos-derive"]
 crate-type = ["rlib", "cdylib"]
 
 [dependencies]
-quantity = "0.5"
-num-dual = "0.5"
+quantity = "0.6"
+num-dual = "0.6"
 feos-core = { version = "0.3", path = "feos-core" }
 feos-dft = { version = "0.3", path = "feos-dft", optional = true }
 feos-derive = { version = "0.1", path = "feos-derive" }
-numpy = { version = "0.16", optional = true }
+numpy = { version = "0.18", optional = true }
 ndarray = { version = "0.15", features = ["approx"] }
 petgraph = { version = "0.6", optional = true }
 thiserror = "1.0"
@@ -40,7 +40,7 @@ indexmap = "1.8"
 rayon = { version = "1.5", optional = true }
 
 [dependencies.pyo3]
-version = "0.16"
+version = "0.18"
 features = ["extension-module", "abi3", "abi3-py37"]
 optional = true
 

diff --git a/feos-core/CHANGELOG.md b/feos-core/CHANGELOG.md
@@ -23,6 +23,11 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 - Renamed `State::molar_volume` to `State::partial_molar_volume` and `State::ln_phi_pure` to `State::ln_phi_pure_liquid`. [#107](https://github.com/feos-org/feos/pull/107)
 - Added a const generic parameter to `PhaseDiagram` that accounts for the number of phases analogously to `PhaseEquilibrium`. [#113](https://github.com/feos-org/feos/pull/113)
 
+### Packaging
+- Updated `pyo3` and `numpy` dependencies to 0.18. [#119](https://github.com/feos-org/feos/pull/119)
+- Updated `quantity` dependency to 0.6. [#119](https://github.com/feos-org/feos/pull/119)
+- Updated `num-dual` dependency to 0.6. [#119](https://github.com/feos-org/feos/pull/119)
+
 ## [0.3.1] - 2022-08-25
 ### Added
 - Added `State::spinodal` that calculates both spinodal points for a given temperature and composition using the same objective function that is also used in the critical point calculation. [#23](https://github.com/feos-org/feos/pull/23)

diff --git a/feos-core/Cargo.toml b/feos-core/Cargo.toml
@@ -18,17 +18,17 @@ rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
 features = [ "rayon" ]
 
 [dependencies]
-quantity = "0.5"
-num-dual = { version = "0.5", features = ["linalg"] }
+quantity = "0.6"
+num-dual = { version = "0.6", 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 = "1.8"
 conv = "0.3"
-numpy = { version = "0.16", optional = true }
-pyo3 = { version = "0.16", optional = true }
+numpy = { version = "0.18", optional = true }
+pyo3 = { version = "0.18", optional = true }
 rayon = { version = "1.5", optional = true }
 
 [dev-dependencies]

diff --git a/feos-core/src/phase_equilibria/phase_diagram_pure.rs b/feos-core/src/phase_equilibria/phase_diagram_pure.rs
@@ -2,10 +2,13 @@ use super::{PhaseEquilibrium, SolverOptions};
 use crate::equation_of_state::EquationOfState;
 use crate::errors::EosResult;
 use crate::state::{State, StateVec};
+#[cfg(feature = "rayon")]
 use crate::EosUnit;
 #[cfg(feature = "rayon")]
 use ndarray::{Array1, ArrayView1, Axis};
-use quantity::si::{SIArray1, SINumber, SIUnit};
+#[cfg(feature = "rayon")]
+use quantity::si::SIUnit;
+use quantity::si::{SIArray1, SINumber};
 #[cfg(feature = "rayon")]
 use rayon::{prelude::*, ThreadPool};
 use std::sync::Arc;

diff --git a/feos-core/src/python/joback.rs b/feos-core/src/python/joback.rs
@@ -29,7 +29,6 @@ use pyo3::prelude::*;
 /// JobackRecord
 #[pyclass(name = "JobackRecord")]
 #[derive(Clone)]
-#[pyo3(text_signature = "(a, b, c, d, e)")]
 pub struct PyJobackRecord(pub JobackRecord);
 
 #[pymethods]

diff --git a/feos-core/src/python/parameter.rs b/feos-core/src/python/parameter.rs
@@ -198,7 +198,6 @@ macro_rules! impl_binary_record {
         /// -------
         /// BinaryRecord
         #[pyclass(name = "BinaryRecord")]
-        #[pyo3(text_signature = "(id1, id2, model_record)")]
         #[derive(Clone)]
         pub struct PyBinaryRecord(pub BinaryRecord<Identifier, $model_record>);
 
@@ -284,7 +283,6 @@ macro_rules! impl_binary_record {
 /// -------
 /// BinarySegmentRecord
 #[pyclass(name = "BinarySegmentRecord")]
-#[pyo3(text_signature = "(id1, id2, model_record)")]
 #[derive(Clone)]
 pub struct PyBinarySegmentRecord(pub BinaryRecord<String, f64>);
 
@@ -474,7 +472,6 @@ macro_rules! impl_segment_record {
             /// -------
             /// SegmentRecord
             #[staticmethod]
-            #[pyo3(text_signature = "(path)")]
             fn from_json(path: &str) -> Result<Vec<Self>, ParameterError> {
                 Ok(SegmentRecord::from_json(path)?
                     .into_iter()
@@ -548,11 +545,14 @@ macro_rules! impl_parameter {
             /// search_option : IdentifierOption, optional, defaults to IdentifierOption.Name
             ///     Identifier that is used to search binary records.
             #[staticmethod]
-            #[pyo3(text_signature = "(pure_records, binary_records, search_option)")]
+            #[pyo3(
+                signature = (pure_records, binary_records=None, search_option=IdentifierOption::Name),
+                text_signature = "(pure_records, binary_records=None, search_option=None)"
+            )]
             fn from_records(
                 pure_records: Vec<PyPureRecord>,
                 binary_records: Option<&PyAny>,
-                search_option: Option<IdentifierOption>,
+                search_option: IdentifierOption,
             ) -> PyResult<Self> {
                 let prs = pure_records.into_iter().map(|pr| pr.0).collect();
                 if let Some(binary_records) = binary_records {
@@ -563,7 +563,7 @@ macro_rules! impl_parameter {
                         Ok(<$parameter>::binary_matrix_from_records(
                             &prs,
                             &brs,
-                            search_option.unwrap_or(IdentifierOption::Name),
+                            search_option,
                         ))
                     } else {
                         Err(PyErr::new::<PyTypeError, _>(format!(
@@ -590,7 +590,6 @@ macro_rules! impl_parameter {
             /// pure_record : PureRecord
             ///     The pure component parameters.
             #[staticmethod]
-            #[pyo3(text_signature = "(pure_record)")]
             fn new_pure(pure_record: PyPureRecord) -> Self {
                 Self(Arc::new(<$parameter>::new_pure(pure_record.0)))
             }
@@ -605,7 +604,7 @@ macro_rules! impl_parameter {
             /// binary_record : float or BinaryRecord, optional
             ///     The binary interaction parameter or binary interaction record.
             #[staticmethod]
-            #[pyo3(text_signature = "(pure_records, binary_record)")]
+            #[pyo3(text_signature = "(pure_records, binary_record=None)")]
             fn new_binary(
                 pure_records: Vec<PyPureRecord>,
                 binary_record: Option<&PyAny>,
@@ -640,18 +639,21 @@ macro_rules! impl_parameter {
             /// search_option : IdentifierOption, optional, defaults to IdentifierOption.Name
             ///     Identifier that is used to search substance.
             #[staticmethod]
-            #[pyo3(text_signature = "(substances, pure_path, binary_path, search_option)")]
+            #[pyo3(
+                signature = (substances, pure_path, binary_path=None, search_option=IdentifierOption::Name),
+                text_signature = "(substances, pure_path, binary_path=None, search_option=IdentifierOption.Name)"
+            )]
             fn from_json(
                 substances: Vec<&str>,
                 pure_path: String,
                 binary_path: Option<String>,
-                search_option: Option<IdentifierOption>,
+                search_option: IdentifierOption,
             ) -> Result<Self, ParameterError> {
                 Ok(Self(Arc::new(<$parameter>::from_json(
                     substances,
                     pure_path,
                     binary_path,
-                    search_option.unwrap_or(IdentifierOption::Name),
+                    search_option,
                 )?)))
             }
 
@@ -667,7 +669,10 @@ macro_rules! impl_parameter {
             /// search_option : IdentifierOption, optional, defaults to IdentifierOption.Name
             ///     Identifier that is used to search substance.
             #[staticmethod]
-            #[pyo3(text_signature = "(input, binary_path=None, search_option='Name')")]
+            #[pyo3(
+                signature = (input, binary_path=None, search_option=IdentifierOption::Name),
+                text_signature = "(input, binary_path=None, search_option=IdentifierOption.Name)"
+            )]
             fn from_multiple_json(
                 input: Vec<(Vec<&str>, &str)>,
                 binary_path: Option<&str>,
@@ -739,21 +744,22 @@ macro_rules! impl_parameter_from_segments {
             ///     Identifier that is used to search substance.
             #[staticmethod]
             #[pyo3(
-                text_signature = "(substances, pure_path, segments_path, binary_path, search_option)"
+                signature = (substances, pure_path, segments_path, binary_path=None, search_option=IdentifierOption::Name),
+                text_signature = "(substances, pure_path, segments_path, binary_path=None, search_option=IdentifierOption.Name)"
             )]
             fn from_json_segments(
                 substances: Vec<&str>,
                 pure_path: String,
                 segments_path: String,
                 binary_path: Option<String>,
-                search_option: Option<IdentifierOption>,
+                search_option: IdentifierOption,
             ) -> Result<Self, ParameterError> {
                 Ok(Self(Arc::new(<$parameter>::from_json_segments(
                     &substances,
                     pure_path,
                     segments_path,
                     binary_path,
-                    search_option.unwrap_or(IdentifierOption::Name),
+                    search_option,
                 )?)))
             }
         }
@@ -767,7 +773,6 @@ macro_rules! impl_json_handling {
         impl $py_parameter {
             /// Creates record from json string.
             #[staticmethod]
-            #[pyo3(text_signature = "(json)")]
             fn from_json_str(json: &str) -> Result<Self, ParameterError> {
                 Ok(Self(serde_json::from_str(json)?))
             }

diff --git a/feos-core/src/python/phase_equilibria.rs b/feos-core/src/python/phase_equilibria.rs
@@ -246,7 +246,6 @@ macro_rules! impl_phase_equilibrium {
             /// chemical_potential: SIArray1
             ///     The new chemical potential
             ///
-            #[pyo3(text_signature = "(chemical_potential)")]
             fn update_chemical_potential(slf: &PyCell<Self>, chemical_potential: &PySIArray1) -> PyResult<()> {
                 slf.borrow_mut().0.update_chemical_potential(chemical_potential)?;
                 Ok(())
@@ -266,7 +265,6 @@ macro_rules! impl_phase_equilibrium {
             /// -------
             /// list[PhaseEquilibrium]
             #[staticmethod]
-            #[pyo3(text_signature = "(eos, temperature_or_pressure)")]
             fn vle_pure_comps(eos: $py_eos, temperature_or_pressure: PySINumber) -> Vec<Option<Self>> {
                 PhaseEquilibrium::vle_pure_comps(&eos.0, temperature_or_pressure.into())
                     .into_iter()
@@ -288,7 +286,6 @@ macro_rules! impl_phase_equilibrium {
             /// -------
             /// list[SINumber]
             #[staticmethod]
-            #[pyo3(text_signature = "(eos, temperature)")]
             fn vapor_pressure(eos: $py_eos, temperature: PySINumber) -> Vec<Option<PySINumber>> {
                 PhaseEquilibrium::vapor_pressure(&eos.0, temperature.into())
                     .into_iter()
@@ -310,7 +307,6 @@ macro_rules! impl_phase_equilibrium {
             /// -------
             /// list[SINumber]
             #[staticmethod]
-            #[pyo3(text_signature = "(eos, pressure)")]
             fn boiling_temperature(eos: $py_eos, pressure: PySINumber) -> Vec<Option<PySINumber>> {
                 PhaseEquilibrium::boiling_temperature(&eos.0, pressure.into())
                     .into_iter()