removed unused method from hard sphere module, added tests to CI, mov…

…ed vr mie benches, removed fmt from Cargo.toml
feos-org · g-bauer · Apr 18, 2024 · Feb 12, 2024 · Feb 15, 2024 · Feb 16, 2024
commit d8c03332f8dd46497c80bc03a254737644860d42
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -28,7 +28,7 @@ jobs:
     strategy:
       fail-fast: false
       matrix:
-        model: [pcsaft, gc_pcsaft, pets, uvtheory, saftvrqmie]
+        model: [pcsaft, gc_pcsaft, pets, uvtheory, saftvrqmie, saftvrmie]
 
     steps:
       - uses: actions/checkout@v4

diff --git a/Cargo.toml b/Cargo.toml
@@ -1,27 +1,19 @@
 [package]
 name = "feos"
 version = "0.6.1"
-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"]
@@ -63,6 +55,7 @@ inherits = "release"
 lto = true
 codegen-units = 1
 
+
 [features]
 default = []
 dft = ["feos-dft", "petgraph"]
@@ -73,26 +66,10 @@ gc_pcsaft = ["association"]
 uvtheory = ["lazy_static"]
 pets = []
 saftvrqmie = []
-saftvrmie = ["association"]
+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",
-    "gc_pcsaft",
-    "uvtheory",
-    "pets",
-    "saftvrqmie",
-    "saftvrmie",
-]
+python = ["pyo3", "numpy", "quantity/python", "feos-core/python", "feos-dft?/python", "rayon"]
+all_models = ["dft", "estimator", "pcsaft", "gc_pcsaft", "uvtheory", "pets", "saftvrqmie", "saftvrmie"]
 
 [[bench]]
 name = "state_properties"

diff --git a/benches/dual_numbers.rs b/benches/dual_numbers.rs
@@ -4,26 +4,21 @@
 //! on the dual number type used without the overhead of the `State`
 //! creation.
 use criterion::{criterion_group, criterion_main, Criterion};
-use feos::hard_sphere::HardSphereProperties;
-#[cfg(feature = "pcsaft")]
 use feos::pcsaft::{PcSaft, PcSaftParameters};
-#[cfg(feature = "saftvrmie")]
-use feos::saftvrmie::{SaftVRMie, SaftVRMieParameters};
 use feos_core::si::*;
 use feos_core::{
     parameter::{IdentifierOption, Parameter},
     Derivative, Residual, State, StateHD,
 };
 use ndarray::{arr1, Array, ScalarOperand};
-use num_dual::{Dual2_64, Dual3_64, Dual64, DualNum, HyperDual64};
+use num_dual::DualNum;
 use std::sync::Arc;
 use typenum::P3;
 
 /// Helper function to create a state for given parameters.
 /// - temperature is 80% of critical temperature,
 /// - volume is critical volume,
 /// - molefracs (or moles) for equimolar mixture.
-#[cfg(feature = "pcsaft")]
 fn state_pcsaft(parameters: PcSaftParameters) -> State<PcSaft> {
     let n = parameters.pure_records.len();
     let eos = Arc::new(PcSaft::new(Arc::new(parameters)));
@@ -33,48 +28,11 @@ fn state_pcsaft(parameters: PcSaftParameters) -> State<PcSaft> {
     State::new_nvt(&eos, temperature, cp.volume, &moles).unwrap()
 }
 
-#[cfg(feature = "saftvrmie")]
-fn state_saftvrmie(parameters: &Arc<SaftVRMieParameters>) -> State<SaftVRMie> {
-    let n = parameters.pure_records.len();
-    let eos = Arc::new(SaftVRMie::new(parameters.clone()));
-    let moles = Array::from_elem(n, 1.0 / n as f64) * 10.0 * MOL;
-    let cp = State::critical_point(&eos, Some(&moles), None, Default::default()).unwrap();
-    let temperature = 0.8 * cp.temperature;
-    State::new_nvt(&eos, temperature, cp.volume, &moles).unwrap()
-}
-
 /// Residual Helmholtz energy given an equation of state and a StateHD.
 fn a_res<D: DualNum<f64> + Copy + ScalarOperand, E: Residual>(inp: (&Arc<E>, &StateHD<D>)) -> D {
     inp.0.residual_helmholtz_energy(inp.1)
 }
 
-fn d_hs<D: DualNum<f64> + Copy, P: HardSphereProperties>(inp: (&P, D)) -> D {
-    inp.0.hs_diameter(inp.1)[0]
-}
-
-/// Benchmark for evaluation of the hard sphere diameter
-fn bench_diameter<P: HardSphereProperties>(
-    c: &mut Criterion,
-    group_name: &str,
-    temperature: f64,
-    parameters: &P,
-) {
-    let mut group = c.benchmark_group(group_name);
-    group.bench_function("d_f64", |b| b.iter(|| d_hs((parameters, temperature))));
-    group.bench_function("d_dual", |b| {
-        b.iter(|| d_hs((parameters, Dual64::from_re(temperature).derivative())))
-    });
-    group.bench_function("d_dual2", |b| {
-        b.iter(|| d_hs((parameters, Dual2_64::from_re(temperature).derivative())))
-    });
-    group.bench_function("d_hyperdual", |b| {
-        b.iter(|| d_hs((parameters, HyperDual64::from_re(temperature).derivative1())))
-    });
-    group.bench_function("d_dual3", |b| {
-        b.iter(|| d_hs((parameters, Dual3_64::from_re(temperature).derivative())))
-    });
-}
-
 /// Benchmark for evaluation of the Helmholtz energy for different dual number types.
 fn bench_dual_numbers<E: Residual>(c: &mut Criterion, group_name: &str, state: State<E>) {
     let mut group = c.benchmark_group(group_name);
@@ -101,7 +59,6 @@ fn bench_dual_numbers<E: Residual>(c: &mut Criterion, group_name: &str, state: S
 }
 
 /// Benchmark for the PC-SAFT equation of state
-#[cfg(feature = "pcsaft")]
 fn pcsaft(c: &mut Criterion) {
     // methane
     let parameters = PcSaftParameters::from_json(
@@ -142,28 +99,8 @@ fn pcsaft(c: &mut Criterion) {
     );
 }
 
-/// Benchmark for the SAFT VR Mie equation of state
-#[cfg(feature = "saftvrmie")]
-fn saftvrmie(c: &mut Criterion) {
-    use feos::saftvrmie::test_utils::test_parameters;
-
-    let parameters = Arc::new(test_parameters().remove("methane").unwrap());
-    bench_dual_numbers(
-        c,
-        "dual_numbers_saftvrmie_methane",
-        state_saftvrmie(&parameters),
-    );
-    bench_diameter(
-        c,
-        "dual_numbers_diameter_saftvrmie_methane",
-        200.0,
-        parameters.as_ref(),
-    );
-}
-
 /// Benchmark for the PC-SAFT equation of state.
 /// Binary system of methane and co2 used to model biogas.
-#[cfg(feature = "pcsaft")]
 fn methane_co2_pcsaft(c: &mut Criterion) {
     let parameters = PcSaftParameters::from_multiple_json(
         &[
@@ -192,8 +129,5 @@ fn methane_co2_pcsaft(c: &mut Criterion) {
     bench_dual_numbers(c, "dual_numbers_pcsaft_methane_co2", state);
 }
 
-#[cfg(feature = "pcsaft")]
-criterion_group!(benches, pcsaft, methane_co2_pcsaft);
-#[cfg(feature = "saftvrmie")]
-criterion_group!(benches, saftvrmie);
-criterion_main!(benches);
+criterion_group!(bench, pcsaft, methane_co2_pcsaft);
+criterion_main!(bench);