Migrate FeOs to new quantity crate (#257)

.github/workflows/wheels.yml

@@ -61,22 +61,19 @@ jobs:
           path: dist
   windows:
     runs-on: windows-latest
-    strategy:
-      matrix:
-        target: [x64, x86]
     steps:
       - uses: actions/checkout@v4
       - uses: actions/setup-python@v5
         with:
           python-version: 3.9
-          architecture: ${{ matrix.target }}
+          architecture: x64
       - name: Build wheels
         uses: PyO3/maturin-action@v1
         with:
-          target: ${{ matrix.target }}
+          target: x64
           args: --release --out dist
       - name: Upload wheels
         uses: actions/upload-artifact@v4
         with:
-          name: wheel-${{ matrix.target }}
+          name: wheel-windows-x86_64
           path: dist

Cargo.toml

@@ -1,19 +1,27 @@
 [package]
 name = "feos"
 version = "0.7.0"
-authors = ["Gernot Bauer <[email protected]>", "Philipp Rehner <[email protected]>"]
+authors = [
+    "Gernot Bauer <[email protected]>",
+    "Philipp Rehner <[email protected]>",
+]
 edition = "2021"
 readme = "README.md"
 license = "MIT OR Apache-2.0"
 description = "FeOs - A framework for equations of state and classical density functional theory."
 homepage = "https://github.com/feos-org"
 repository = "https://github.com/feos-org/feos"
-keywords = ["physics", "thermodynamics", "equations_of_state", "phase_equilibria"]
+keywords = [
+    "physics",
+    "thermodynamics",
+    "equations_of_state",
+    "phase_equilibria",
+]
 categories = ["science"]
 
 [package.metadata.docs.rs]
 features = ["all_models", "rayon"]
-rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
+rustdoc-args = ["--html-in-header", "./docs-header.html"]
 
 [workspace]
 members = ["feos-core", "feos-dft", "feos-derive"]
@@ -22,13 +30,13 @@ members = ["feos-core", "feos-dft", "feos-derive"]
 crate-type = ["rlib", "cdylib"]
 
 [dependencies]
-quantity = { version = "0.8", optional = true }
-num-dual = "0.9"
+quantity = "0.9"
+num-dual = "0.10"
 feos-core = { version = "0.7", path = "feos-core" }
 feos-dft = { version = "0.7", path = "feos-dft", optional = true }
 feos-derive = { version = "0.5", path = "feos-derive" }
-numpy = { version = "0.21", optional = true }
-ndarray = { version = "0.15", features = ["approx"] }
+numpy = { version = "0.22", optional = true }
+ndarray = { version = "0.16", features = ["approx"] }
 petgraph = { version = "0.6", optional = true }
 thiserror = "1.0"
 conv = "0.3"
@@ -42,7 +50,7 @@ itertools = "0.13"
 typenum = "1.16"
 
 [dependencies.pyo3]
-version = "0.21"
+version = "0.22"
 features = ["extension-module", "abi3", "abi3-py37"]
 optional = true
 
@@ -74,8 +82,25 @@ pets = []
 saftvrqmie = []
 saftvrmie = []
 rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
-python = ["pyo3", "numpy", "quantity/python", "feos-core/python", "feos-dft?/python", "rayon"]
-all_models = ["dft", "estimator", "pcsaft", "epcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie", "saftvrmie"]
+python = [
+    "pyo3",
+    "numpy",
+    "quantity/python_numpy",
+    "feos-core/python",
+    "feos-dft?/python",
+    "rayon",
+]
+all_models = [
+    "dft",
+    "estimator",
+    "pcsaft",
+    "epcsaft",
+    "gc_pcsaft",
+    "uvtheory",
+    "pets",
+    "saftvrqmie",
+    "saftvrmie",
+]
 
 [[bench]]
 name = "state_properties"

benches/contributions.rs

@@ -8,7 +8,7 @@
 use criterion::{criterion_group, criterion_main, Criterion};
 use feos::pcsaft::{PcSaft, PcSaftParameters};
 use feos_core::parameter::{IdentifierOption, Parameter};
-use feos_core::si::*;
+use quantity::*;
 use feos_core::{DensityInitialization, Derivative, Residual, State};
 use ndarray::arr1;
 use std::sync::Arc;

benches/dft_pore.rs

@@ -5,11 +5,11 @@ use feos::gc_pcsaft::{GcPcSaftFunctional, GcPcSaftFunctionalParameters};
 use feos::hard_sphere::{FMTFunctional, FMTVersion};
 use feos::pcsaft::{PcSaftFunctional, PcSaftParameters};
 use feos_core::parameter::{IdentifierOption, Parameter, ParameterHetero};
-use feos_core::si::{ANGSTROM, KELVIN, NAV};
 use feos_core::{PhaseEquilibrium, State, StateBuilder};
 use feos_dft::adsorption::{ExternalPotential, Pore1D, PoreSpecification};
 use feos_dft::{DFTSolver, Geometry};
 use ndarray::arr1;
+use quantity::{ANGSTROM, KELVIN, NAV};
 use std::sync::Arc;
 use typenum::P3;
 

benches/dual_numbers.rs

@@ -5,7 +5,7 @@
 //! creation.
 use criterion::{criterion_group, criterion_main, Criterion};
 use feos::pcsaft::{PcSaft, PcSaftParameters};
-use feos_core::si::*;
+use quantity::*;
 use feos_core::{
     parameter::{IdentifierOption, Parameter},
     Derivative, Residual, State, StateHD,

benches/dual_numbers_saftvrmie.rs

@@ -6,10 +6,10 @@
 use criterion::{criterion_group, criterion_main, Criterion};
 use feos::hard_sphere::HardSphereProperties;
 use feos::saftvrmie::{test_utils::test_parameters, SaftVRMie, SaftVRMieParameters};
-use feos_core::si::*;
 use feos_core::{Derivative, Residual, State, StateHD};
 use ndarray::{Array, ScalarOperand};
 use num_dual::DualNum;
+use quantity::*;
 use std::sync::Arc;
 
 /// Helper function to create a state for given parameters.

benches/state_creation.rs

@@ -1,7 +1,7 @@
 #![allow(clippy::type_complexity)]
 use criterion::{criterion_group, criterion_main, Criterion};
 use feos::pcsaft::{PcSaft, PcSaftParameters};
-use feos_core::si::*;
+use quantity::*;
 use feos_core::{
     parameter::{IdentifierOption, Parameter},
     Contributions, DensityInitialization, PhaseEquilibrium, Residual, State, TemperatureOrPressure,

benches/state_properties.rs

@@ -1,7 +1,7 @@
 #![allow(clippy::type_complexity)]
 use criterion::{criterion_group, criterion_main, Criterion};
 use feos::pcsaft::{PcSaft, PcSaftParameters};
-use feos_core::si::*;
+use quantity::*;
 use feos_core::{
     parameter::{IdentifierOption, Parameter},
     Contributions, Residual, State,

feos-core/Cargo.toml

@@ -1,41 +1,47 @@
 [package]
 name = "feos-core"
 version = "0.7.0"
-authors = ["Gernot Bauer <[email protected]>",
-           "Philipp Rehner <[email protected]"]
+authors = [
+    "Gernot Bauer <[email protected]>",
+    "Philipp Rehner <[email protected]",
+]
 edition = "2021"
 rust-version = "1.80"
 license = "MIT OR Apache-2.0"
 description = "Core traits and functionalities for the `feos` project."
 homepage = "https://github.com/feos-org"
 readme = "README.md"
 repository = "https://github.com/feos-org/feos"
-keywords = ["physics", "thermodynamics", "equations_of_state", "phase_equilibria"]
+keywords = [
+    "physics",
+    "thermodynamics",
+    "equations_of_state",
+    "phase_equilibria",
+]
 categories = ["science"]
 workspace = ".."
 
 [package.metadata.docs.rs]
-rustdoc-args = [ "--html-in-header", "./docs-header.html" ]
-features = [ "rayon" ]
+rustdoc-args = ["--html-in-header", "./docs-header.html"]
+features = ["rayon"]
 
 [dependencies]
-quantity = { version = "0.8", optional = true }
-num-dual = { version = "0.9", features = ["linalg"] }
-ndarray = { version = "0.15", features = ["serde", "approx-0_5"] }
-nalgebra = "0.32"
+quantity = { version = "0.9", features = ["approx", "ndarray"] }
+num-dual = { version = "0.10", features = ["linalg"] }
+ndarray = { version = "0.16", features = ["serde", "approx"] }
+nalgebra = "0.33"
 num-traits = "0.2"
 thiserror = "1.0"
 serde = { version = "1.0", features = ["derive"] }
 serde_json = "1.0"
 indexmap = "2.0"
 conv = "0.3"
-numpy = { version = "0.21", optional = true }
-pyo3 = { version = "0.21", optional = true }
+numpy = { version = "0.22", optional = true }
+pyo3 = { version = "0.22", features = ["multiple-pymethods"], optional = true }
 rayon = { version = "1.5", optional = true }
 typenum = "1.16"
 approx = "0.5"
 regex = "1.9"
-ang = "0.6"
 
 [features]
 default = []

feos-core/src/cubic.rs

@@ -6,10 +6,10 @@
 //! [this wikipedia article](https://en.wikipedia.org/wiki/Cubic_equations_of_state#Peng%E2%80%93Robinson_equation_of_state).
 use crate::equation_of_state::{Components, Residual};
 use crate::parameter::{Identifier, Parameter, ParameterError, PureRecord};
-use crate::si::{MolarWeight, GRAM, MOL};
 use crate::state::StateHD;
 use ndarray::{Array1, Array2, ScalarOperand};
 use num_dual::DualNum;
+use quantity::{MolarWeight, GRAM, MOL};
 use serde::{Deserialize, Serialize};
 use std::f64::consts::SQRT_2;
 use std::fmt;
@@ -223,10 +223,10 @@ impl Residual for PengRobinson {
 #[cfg(test)]
 mod tests {
     use super::*;
-    use crate::si::{KELVIN, PASCAL};
     use crate::state::{Contributions, State};
     use crate::{EosResult, SolverOptions, Verbosity};
     use approx::*;
+    use quantity::{KELVIN, PASCAL};
     use std::sync::Arc;
 
     fn pure_record_vec() -> Vec<PureRecord<PengRobinsonRecord>> {

feos-core/src/density_iteration.rs

@@ -1,8 +1,9 @@
 use crate::equation_of_state::Residual;
 use crate::errors::{EosError, EosResult};
-use crate::si::{Density, Moles, Pressure, Temperature};
 use crate::state::State;
+use crate::ReferenceSystem;
 use ndarray::Array1;
+use quantity::{Density, Moles, Pressure, Temperature};
 use std::sync::Arc;
 
 pub fn density_iteration<E: Residual>(

feos-core/src/equation_of_state/mod.rs

@@ -1,8 +1,8 @@
-use crate::{
-    si::{Diffusivity, MolarWeight, Moles, Temperature, ThermalConductivity, Viscosity, Volume},
-    EosResult,
-};
+use crate::EosResult;
 use ndarray::{Array1, ScalarOperand};
+use quantity::{
+    Diffusivity, MolarWeight, Moles, Temperature, ThermalConductivity, Viscosity, Volume,
+};
 use std::sync::Arc;
 
 mod ideal_gas;

feos-core/src/equation_of_state/residual.rs

@@ -1,12 +1,12 @@
 use super::Components;
-use crate::si::*;
-use crate::StateHD;
-use crate::{EosError, EosResult};
+use crate::{EosError, EosResult, ReferenceSystem, StateHD};
 use ndarray::prelude::*;
 use ndarray::ScalarOperand;
 use num_dual::*;
 use num_traits::{One, Zero};
+use quantity::*;
 use std::ops::Div;
+use typenum::Quot;
 
 /// A reisdual Helmholtz energy model.
 pub trait Residual: Components + Send + Sync {
@@ -75,7 +75,7 @@ pub trait Residual: Components + Send + Sync {
         &self,
         temperature: Temperature,
         moles: Option<&Moles<Array1<f64>>>,
-    ) -> EosResult<<f64 as Div<Density>>::Output> {
+    ) -> EosResult<Quot<f64, Density>> {
         let mr = self.validate_moles(moles)?;
         let x = (&mr / mr.sum()).into_value();
         let mut rho = HyperDual64::zero();