move more text_signature to #[new]

feos-core/src/python/state.rs

@@ -48,12 +48,12 @@ macro_rules! impl_state {
         ///     When the state cannot be created using the combination of input.
         #[pyclass(name = "State")]
         #[derive(Clone)]
-        #[pyo3(text_signature = "(eos, temperature=None, volume=None, density=None, partial_density=None, total_moles=None, moles=None, molefracs=None, pressure=None, molar_enthalpy=None, molar_entropy=None, molar_internal_energy=None, density_initialization=None, initial_temperature=None)")]
         pub struct PyState(pub State<$eos>);
 
         #[pymethods]
         impl PyState {
             #[new]
+            #[pyo3(text_signature = "(eos, temperature=None, volume=None, density=None, partial_density=None, total_moles=None, moles=None, molefracs=None, pressure=None, molar_enthalpy=None, molar_entropy=None, molar_internal_energy=None, density_initialization=None, initial_temperature=None)")]
             pub fn new(
                 eos: $py_eos,
                 temperature: Option<PySINumber>,

feos-dft/src/lib.rs

@@ -2,7 +2,6 @@
 #![allow(clippy::suspicious_operation_groupings)]
 #![allow(clippy::too_many_arguments)]
 #![allow(clippy::new_ret_no_self)]
-#![allow(deprecated)]
 
 pub mod adsorption;
 mod convolver;

feos-dft/src/python/adsorption/pore.rs

@@ -22,7 +22,6 @@ macro_rules! impl_pore {
         /// Pore1D
         ///
         #[pyclass(name = "Pore1D")]
-        #[pyo3(text_signature = "(geometry, pore_size, potential, n_grid=None, potential_cutoff=None)")]
         pub struct PyPore1D(Pore1D);
 
         #[pyclass(name = "PoreProfile1D")]
@@ -33,6 +32,7 @@ macro_rules! impl_pore {
         #[pymethods]
         impl PyPore1D {
             #[new]
+            #[pyo3(text_signature = "(geometry, pore_size, potential, n_grid=None, potential_cutoff=None)")]
             fn new(
                 geometry: Geometry,
                 pore_size: PySINumber,
@@ -135,7 +135,6 @@ macro_rules! impl_pore {
         }
 
         #[pyclass(name = "Pore2D")]
-        #[pyo3(text_signature = "(geometry, pore_size, potential, n_grid=None, potential_cutoff=None)")]
         pub struct PyPore2D(Pore2D);
 
         #[pyclass(name = "PoreProfile2D")]
@@ -146,6 +145,7 @@ macro_rules! impl_pore {
         #[pymethods]
         impl PyPore2D {
             #[new]
+            #[pyo3(text_signature = "(system_size, angle, n_grid)")]
             fn new(
                 system_size: [PySINumber; 2],
                 angle: PyAngle,
@@ -245,7 +245,6 @@ macro_rules! impl_pore {
         /// Pore3D
         ///
         #[pyclass(name = "Pore3D")]
-        #[pyo3(text_signature = "(system_size, angles, n_grid, coordinates, sigma_ss, epsilon_k_ss, potential_cutoff=None, cutoff_radius=None)")]
         pub struct PyPore3D(Pore3D);
 
         #[pyclass(name = "PoreProfile3D")]
@@ -256,6 +255,7 @@ macro_rules! impl_pore {
         #[pymethods]
         impl PyPore3D {
             #[new]
+            #[pyo3(text_signature = "(system_size, n_grid, coordinates, sigma_ss, epsilon_k_ss, angles=None, potential_cutoff=None, cutoff_radius=None)")]
             fn new(
                 system_size: [PySINumber; 3],
                 n_grid: [usize; 3],

feos-dft/src/python/interface/surface_tension_diagram.rs

@@ -31,12 +31,12 @@ macro_rules! impl_surface_tension_diagram {
         /// SurfaceTensionDiagram
         ///
         #[pyclass(name = "SurfaceTensionDiagram")]
-        #[pyo3(text_signature = "(dia, init_densities=None, n_grid=None, l_grid=None, critical_temperature=None, fix_equimolar_surface=None, solver=None)")]
         pub struct PySurfaceTensionDiagram(SurfaceTensionDiagram<$func>);
 
         #[pymethods]
         impl PySurfaceTensionDiagram {
             #[new]
+            #[pyo3(text_signature = "(dia, init_densities=None, n_grid=None, l_grid=None, critical_temperature=None, fix_equimolar_surface=None, solver=None)")]
             pub fn isotherm(
                 dia: Vec<PyPhaseEquilibrium>,
                 init_densities: Option<bool>,

feos-dft/src/python/solvation.rs

@@ -27,14 +27,14 @@ macro_rules! impl_solvation_profile {
         /// SolvationProfile
         ///
         #[pyclass(name = "SolvationProfile")]
-        #[pyo3(text_signature = "(bulk, n_grid, coordinates, sigma, epsilon_k, system_size=None, cutoff_radius=None, potential_cutoff=None)")]
         pub struct PySolvationProfile(SolvationProfile<$func>);
 
         impl_3d_profile!(PySolvationProfile, get_x, get_y, get_z);
 
         #[pymethods]
         impl PySolvationProfile {
             #[new]
+            #[pyo3(text_signature = "(bulk, n_grid, coordinates, sigma, epsilon_k, system_size=None, cutoff_radius=None, potential_cutoff=None)")]
             fn new(
                 bulk: &PyState,
                 n_grid: [usize; 3],

feos-dft/src/python/solver.rs

@@ -17,12 +17,12 @@ use quantity::python::PySIArray1;
 /// DFTSolver
 #[pyclass(name = "DFTSolver")]
 #[derive(Clone)]
-#[pyo3(text_signature = "(verbosity=None)")]
 pub struct PyDFTSolver(pub DFTSolver);
 
 #[pymethods]
 impl PyDFTSolver {
     #[new]
+    #[pyo3(text_signature = "(verbosity=None)")]
     fn new(verbosity: Option<Verbosity>) -> Self {
         Self(DFTSolver::new(verbosity))
     }

src/estimator/python.rs

@@ -485,12 +485,12 @@ macro_rules! impl_estimator {
         /// -------
         /// Estimator
         #[pyclass(name = "Estimator")]
-        #[pyo3(text_signature = "(data, weights, losses)")]
         pub struct PyEstimator(Estimator<$eos>);
 
         #[pymethods]
         impl PyEstimator {
             #[new]
+            #[pyo3(text_signature = "(data, weights, losses)")]
             fn new(data: Vec<PyDataSet>, weights: Vec<f64>, losses: Vec<PyLoss>) -> Self {
                 Self(Estimator::new(
                     data.iter().map(|d| d.0.clone()).collect(),

src/gc_pcsaft/python/mod.rs

@@ -19,14 +19,16 @@ use std::sync::Arc;
 mod micelles;
 
 #[pyclass(name = "GcPcSaftRecord")]
-#[pyo3(text_signature = "(m, sigma, epsilon_k, mu=None, association_record=None, psi_dft=None)")]
 #[derive(Clone)]
 pub struct PyGcPcSaftRecord(GcPcSaftRecord);
 
 #[pymethods]
 impl PyGcPcSaftRecord {
-    #[pyo3(signature = (m, sigma, epsilon_k, mu=None, association_record=None, psi_dft=None))]
     #[new]
+    #[pyo3(
+        text_signature = "(m, sigma, epsilon_k, mu=None, association_record=None, psi_dft=None)",
+        signature = (m, sigma, epsilon_k, mu=None, association_record=None, psi_dft=None)
+    )]
     fn new(
         m: f64,
         sigma: f64,

src/lib.rs

@@ -34,7 +34,6 @@
 
 #![warn(clippy::all)]
 #![allow(clippy::too_many_arguments)]
-#![allow(deprecated)]
 
 #[cfg(feature = "dft")]
 mod dft;

src/pcsaft/python.rs

@@ -43,15 +43,15 @@ use std::sync::Arc;
 /// thermal_conductivity : List[float], optional
 ///     Entropy-scaling parameters for thermal_conductivity. Defaults to `None`.
 #[pyclass(name = "PcSaftRecord")]
-#[pyo3(
-    text_signature = "(m, sigma, epsilon_k, mu=None, q=None, kappa_ab=None, epsilon_k_ab=None, na=None, nb=None, viscosity=None, diffusion=None, thermal_conductivity=None)"
-)]
 #[derive(Clone)]
 pub struct PyPcSaftRecord(PcSaftRecord);
 
 #[pymethods]
 impl PyPcSaftRecord {
     #[new]
+    #[pyo3(
+        text_signature = "(m, sigma, epsilon_k, mu=None, q=None, kappa_ab=None, epsilon_k_ab=None, na=None, nb=None, nc=None, viscosity=None, diffusion=None, thermal_conductivity=None)"
+    )]
     fn new(
         m: f64,
         sigma: f64,

src/pets/python.rs

@@ -10,15 +10,15 @@ use std::sync::Arc;
 
 /// Create a set of PeTS parameters from records.
 #[pyclass(name = "PetsRecord")]
-#[pyo3(
-    text_signature = "(sigma, epsilon_k, viscosity=None, diffusion=None, thermal_conductivity=None)"
-)]
 #[derive(Clone)]
 pub struct PyPetsRecord(PetsRecord);
 
 #[pymethods]
 impl PyPetsRecord {
     #[new]
+    #[pyo3(
+        text_signature = "(sigma, epsilon_k, viscosity=None, diffusion=None, thermal_conductivity=None)"
+    )]
     fn new(
         sigma: f64,
         epsilon_k: f64,

src/saftvrqmie/python.rs

@@ -42,15 +42,15 @@ use std::sync::Arc;
 /// thermal_conductivity : List[float], optional
 ///     Entropy-scaling parameters for thermal_conductivity. Defaults to `None`.
 #[pyclass(name = "SaftVRQMieRecord")]
-#[pyo3(
-    text_signature = "(m, sigma, epsilon_k, lr, la, fh, viscosity=None, diffusion=None, thermal_conductivity=None)"
-)]
 #[derive(Clone)]
 pub struct PySaftVRQMieRecord(SaftVRQMieRecord);
 
 #[pymethods]
 impl PySaftVRQMieRecord {
     #[new]
+    #[pyo3(
+        text_signature = "(m, sigma, epsilon_k, lr, la, fh, viscosity=None, diffusion=None, thermal_conductivity=None)"
+    )]
     fn new(
         m: f64,
         sigma: f64,
@@ -122,13 +122,13 @@ impl PySaftVRQMieRecord {
 
 /// Create a binary record from k_ij and l_ij values.
 #[pyclass(name = "SaftVRQMieBinaryRecord")]
-#[pyo3(text_signature = "(k_ij, l_ij)")]
 #[derive(Clone)]
 pub struct PySaftVRQMieBinaryRecord(SaftVRQMieBinaryRecord);
 
 #[pymethods]
 impl PySaftVRQMieBinaryRecord {
     #[new]
+    #[pyo3(text_signature = "(k_ij, l_ij)")]
     fn new(k_ij: f64, l_ij: f64) -> Self {
         Self(SaftVRQMieBinaryRecord { k_ij, l_ij })
     }

src/uvtheory/python.rs

@@ -18,13 +18,13 @@ struct PyNoRecord(NoRecord);
 
 /// Create a set of UV Theory parameters from records.
 #[pyclass(name = "UVRecord")]
-#[pyo3(text_signature = "(rep, att, sigma, epsilon_k)")]
 #[derive(Clone)]
 pub struct PyUVRecord(UVRecord);
 
 #[pymethods]
 impl PyUVRecord {
     #[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))
     }