Move benchmarks to separate crate (#265)

feos-org · Dec 28, 2024 · 8ec3ab8 · 8ec3ab8
1 parent cf852b5
commit 8ec3ab8
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diff --git a/Cargo.toml b/Cargo.toml
@@ -24,7 +24,7 @@ features = ["all_models", "rayon"]
 rustdoc-args = ["--html-in-header", "./docs-header.html"]
 
 [workspace]
-members = ["feos-core", "feos-dft", "feos-derive"]
+members = ["feos-core", "feos-dft", "feos-derive", "feos-benchmarks"]
 
 [lib]
 crate-type = ["rlib", "cdylib"]
@@ -56,7 +56,6 @@ optional = true
 
 [dev-dependencies]
 approx = "0.5"
-criterion = "0.5"
 
 [profile.release-lto]
 inherits = "release"
@@ -101,27 +100,3 @@ all_models = [
     "saftvrqmie",
     "saftvrmie",
 ]
-
-[[bench]]
-name = "state_properties"
-harness = false
-
-[[bench]]
-name = "state_creation"
-harness = false
-
-[[bench]]
-name = "dual_numbers"
-harness = false
-
-[[bench]]
-name = "dual_numbers_saftvrmie"
-harness = false
-
-[[bench]]
-name = "contributions"
-harness = false
-
-[[bench]]
-name = "dft_pore"
-harness = false
diff --git a/feos-benchmarks/Cargo.toml b/feos-benchmarks/Cargo.toml
@@ -0,0 +1,38 @@
+[package]
+name = "feos-benchmarks"
+version = "0.1.0"
+edition = "2021"
+
+[dependencies]
+feos = { path = "..", features = ["pcsaft", "saftvrmie", "gc_pcsaft", "dft"] }
+quantity = "0.10"
+num-dual = "0.11"
+ndarray = "0.16"
+typenum = "1"
+
+[dev-dependencies]
+criterion = "0.5"
+
+[[bench]]
+name = "state_properties"
+harness = false
+
+[[bench]]
+name = "state_creation"
+harness = false
+
+[[bench]]
+name = "dual_numbers"
+harness = false
+
+[[bench]]
+name = "dual_numbers_saftvrmie"
+harness = false
+
+[[bench]]
+name = "contributions"
+harness = false
+
+[[bench]]
+name = "dft_pore"
+harness = false
diff --git a/benches/README.md → feos-benchmarks/README.md b/benches/README.md → feos-benchmarks/README.md
@@ -2,18 +2,18 @@
 
 This directory contains different benchmarks.
 For best performance, use the `release-lto` profile.
-Depending on the benchmark, you might have to consider different Cargo `features` as denoted in the table below.
 
 For example, to run the benchmarks in `dual_numbers`, which uses PC-SAFT, use
 
 ```
-cargo bench --profile=release-lto --features=pcsaft --bench=dual_numbers
+cargo bench --profile=release-lto --bench=dual_numbers
 ``` 
 
-|Name|Description|Cargo features|
-|--|--|--|
-|`dual_numbers`|Helmholtz energy function evaluated using `StateHD` with different dual number types.|`pcsaft`|
-|`state_properties`|Properties of `State`. Including state creation using the natural variables of the Helmholtz energy (no density iteration).|`pcsaft`|
-|`state_creation`|Different constructors of `State` and `PhaseEquilibrium` including critical point calculations. For pure substances and mixtures.|`pcsaft`|
-|`contributions`|Helmholtz energy evaluated for various binary mixtures with different Helmholtz energy contributions. |`pcsaft`|
-|`dft_pore`|Calculation of density profiles in pores using different functionals and bulk conditions. For pure substances, mixtures and heterosegmented chains.|`pcsaft`, `gc_pcsaft`, `dft`|
+|Name|Description|
+|--|--|
+|`dual_numbers`|Helmholtz energy function evaluated using `StateHD` with different dual number types using the PC-SAFT equation of state.|
+|`dual_numbers_saftvrmie`|Helmholtz energy function evaluated using `StateHD` with different dual number types using the SAFT-VR-Mie equation of state.|
+|`state_properties`|Properties of `State`. Including state creation using the natural variables of the Helmholtz energy (no density iteration).|
+|`state_creation`|Different constructors of `State` and `PhaseEquilibrium` including critical point calculations. For pure substances and mixtures.|
+|`contributions`|Helmholtz energy evaluated for various binary mixtures with different Helmholtz energy contributions. |
+|`dft_pore`|Calculation of density profiles in pores using different functionals and bulk conditions. For pure substances, mixtures and heterosegmented chains.|
diff --git a/benches/contributions.rs → feos-benchmarks/benches/contributions.rs b/benches/contributions.rs → feos-benchmarks/benches/contributions.rs
@@ -6,11 +6,11 @@
 //! performance when more complex physical interactions are
 //! modeled.
 use criterion::{criterion_group, criterion_main, Criterion};
+use feos::core::parameter::{IdentifierOption, Parameter};
+use feos::core::{DensityInitialization, Derivative, Residual, State};
 use feos::pcsaft::{PcSaft, PcSaftParameters};
-use feos_core::parameter::{IdentifierOption, Parameter};
-use quantity::*;
-use feos_core::{DensityInitialization, Derivative, Residual, State};
 use ndarray::arr1;
+use quantity::*;
 use std::sync::Arc;
 
 /// Benchmark for the PC-SAFT equation of state
@@ -20,7 +20,7 @@ fn pcsaft(c: &mut Criterion) {
     // non-polar components
     let mut records = PcSaftParameters::from_json(
         vec!["hexane", "heptane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )
@@ -32,7 +32,7 @@ fn pcsaft(c: &mut Criterion) {
     // dipolar components
     records = PcSaftParameters::from_json(
         vec!["acetone", "dimethyl ether"],
-        "./parameters/pcsaft/gross2006.json",
+        "../parameters/pcsaft/gross2006.json",
         None,
         IdentifierOption::Name,
     )
@@ -44,7 +44,7 @@ fn pcsaft(c: &mut Criterion) {
     // quadrupolar components
     records = PcSaftParameters::from_json(
         vec!["carbon dioxide", "acetylene"],
-        "./parameters/pcsaft/gross2005_literature.json",
+        "../parameters/pcsaft/gross2005_literature.json",
         None,
         IdentifierOption::Name,
     )
@@ -56,7 +56,7 @@ fn pcsaft(c: &mut Criterion) {
     // associating components
     records = PcSaftParameters::from_json(
         vec!["ethanol", "1-propanol"],
-        "./parameters/pcsaft/gross2002.json",
+        "../parameters/pcsaft/gross2002.json",
         None,
         IdentifierOption::Name,
     )

diff --git a/benches/dft_pore.rs → feos-benchmarks/benches/dft_pore.rs b/benches/dft_pore.rs → feos-benchmarks/benches/dft_pore.rs
@@ -1,13 +1,13 @@
 //! Benchmarks for the calculation of density profiles
 //! in pores at different conditions.
 use criterion::{criterion_group, criterion_main, Criterion};
+use feos::core::parameter::{IdentifierOption, Parameter, ParameterHetero};
+use feos::core::{PhaseEquilibrium, State, StateBuilder};
+use feos::dft::adsorption::{ExternalPotential, Pore1D, PoreSpecification};
+use feos::dft::{DFTSolver, Geometry};
 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::{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;
@@ -34,7 +34,7 @@ fn pcsaft(c: &mut Criterion) {
     let mut group = c.benchmark_group("DFT_pore_pcsaft");
     let parameters = PcSaftParameters::from_json(
         vec!["butane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )
@@ -63,7 +63,7 @@ fn pcsaft(c: &mut Criterion) {
 
     let parameters = PcSaftParameters::from_json(
         vec!["butane", "pentane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )
@@ -98,8 +98,8 @@ fn gc_pcsaft(c: &mut Criterion) {
 
     let parameters = GcPcSaftFunctionalParameters::from_json_segments(
         &["butane"],
-        "./parameters/pcsaft/gc_substances.json",
-        "./parameters/pcsaft/sauer2014_hetero.json",
+        "../parameters/pcsaft/gc_substances.json",
+        "../parameters/pcsaft/sauer2014_hetero.json",
         None,
         IdentifierOption::Name,
     )

diff --git a/benches/dual_numbers.rs → feos-benchmarks/benches/dual_numbers.rs b/benches/dual_numbers.rs → feos-benchmarks/benches/dual_numbers.rs
@@ -4,14 +4,14 @@
 //! on the dual number type used without the overhead of the `State`
 //! creation.
 use criterion::{criterion_group, criterion_main, Criterion};
-use feos::pcsaft::{PcSaft, PcSaftParameters};
-use quantity::*;
-use feos_core::{
+use feos::core::{
     parameter::{IdentifierOption, Parameter},
     Derivative, Residual, State, StateHD,
 };
+use feos::pcsaft::{PcSaft, PcSaftParameters};
 use ndarray::{arr1, Array, ScalarOperand};
 use num_dual::DualNum;
+use quantity::*;
 use std::sync::Arc;
 use typenum::P3;
 
@@ -63,7 +63,7 @@ fn pcsaft(c: &mut Criterion) {
     // methane
     let parameters = PcSaftParameters::from_json(
         vec!["methane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )
@@ -73,7 +73,7 @@ fn pcsaft(c: &mut Criterion) {
     // water (4C, polar)
     let parameters = PcSaftParameters::from_json(
         vec!["water_4C_polar"],
-        "./parameters/pcsaft/rehner2020.json",
+        "../parameters/pcsaft/rehner2020.json",
         None,
         IdentifierOption::Name,
     )
@@ -87,7 +87,7 @@ fn pcsaft(c: &mut Criterion) {
     // methane, ethane, propane
     let parameters = PcSaftParameters::from_json(
         vec!["methane", "ethane", "propane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )
@@ -104,10 +104,10 @@ fn pcsaft(c: &mut Criterion) {
 fn methane_co2_pcsaft(c: &mut Criterion) {
     let parameters = PcSaftParameters::from_multiple_json(
         &[
-            (vec!["methane"], "./parameters/pcsaft/gross2001.json"),
+            (vec!["methane"], "../parameters/pcsaft/gross2001.json"),
             (
                 vec!["carbon dioxide"],
-                "./parameters/pcsaft/gross2005_fit.json",
+                "../parameters/pcsaft/gross2005_fit.json",
             ),
         ],
         None,

diff --git a/benches/dual_numbers_saftvrmie.rs → ...chmarks/benches/dual_numbers_saftvrmie.rs b/benches/dual_numbers_saftvrmie.rs → ...chmarks/benches/dual_numbers_saftvrmie.rs
@@ -4,9 +4,9 @@
 //! on the dual number type used without the overhead of the `State`
 //! creation.
 use criterion::{criterion_group, criterion_main, Criterion};
+use feos::core::{Derivative, Residual, State, StateHD};
 use feos::hard_sphere::HardSphereProperties;
 use feos::saftvrmie::{test_utils::test_parameters, SaftVRMie, SaftVRMieParameters};
-use feos_core::{Derivative, Residual, State, StateHD};
 use ndarray::{Array, ScalarOperand};
 use num_dual::DualNum;
 use quantity::*;

diff --git a/benches/state_creation.rs → feos-benchmarks/benches/state_creation.rs b/benches/state_creation.rs → feos-benchmarks/benches/state_creation.rs
@@ -1,12 +1,12 @@
 #![allow(clippy::type_complexity)]
 use criterion::{criterion_group, criterion_main, Criterion};
-use feos::pcsaft::{PcSaft, PcSaftParameters};
-use quantity::*;
-use feos_core::{
+use feos::core::{
     parameter::{IdentifierOption, Parameter},
     Contributions, DensityInitialization, PhaseEquilibrium, Residual, State, TemperatureOrPressure,
 };
+use feos::pcsaft::{PcSaft, PcSaftParameters};
 use ndarray::{Array, Array1};
+use quantity::*;
 use std::sync::Arc;
 
 /// Evaluate NPT constructor
@@ -152,7 +152,7 @@ fn bench_states<E: Residual>(c: &mut Criterion, group_name: &str, eos: &Arc<E>)
 fn pcsaft(c: &mut Criterion) {
     let parameters = PcSaftParameters::from_json(
         vec!["methane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )
@@ -162,7 +162,7 @@ fn pcsaft(c: &mut Criterion) {
 
     let parameters = PcSaftParameters::from_json(
         vec!["methane", "ethane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )
@@ -172,7 +172,7 @@ fn pcsaft(c: &mut Criterion) {
 
     let parameters = PcSaftParameters::from_json(
         vec!["methane", "ethane", "propane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )

diff --git a/benches/state_properties.rs → feos-benchmarks/benches/state_properties.rs b/benches/state_properties.rs → feos-benchmarks/benches/state_properties.rs
@@ -1,12 +1,10 @@
 #![allow(clippy::type_complexity)]
 use criterion::{criterion_group, criterion_main, Criterion};
+use feos::core::parameter::{IdentifierOption, Parameter};
+use feos::core::{Contributions, Residual, State};
 use feos::pcsaft::{PcSaft, PcSaftParameters};
-use quantity::*;
-use feos_core::{
-    parameter::{IdentifierOption, Parameter},
-    Contributions, Residual, State,
-};
 use ndarray::{arr1, Array1};
+use quantity::*;
 use std::sync::Arc;
 use typenum::P3;
 
@@ -40,7 +38,7 @@ fn property_no_contributions<E: Residual, T, F: Fn(&State<E>) -> T>(
 fn properties_pcsaft(c: &mut Criterion) {
     let parameters = PcSaftParameters::from_json(
         vec!["methane", "ethane", "propane"],
-        "./parameters/pcsaft/gross2001.json",
+        "../parameters/pcsaft/gross2001.json",
         None,
         IdentifierOption::Name,
     )
@@ -75,7 +73,7 @@ fn properties_pcsaft(c: &mut Criterion) {
 fn properties_pcsaft_polar(c: &mut Criterion) {
     let parameters = PcSaftParameters::from_json(
         vec!["acetone", "butanal", "dimethyl ether"],
-        "./parameters/pcsaft/gross2006.json",
+        "../parameters/pcsaft/gross2006.json",
         None,
         IdentifierOption::Name,
     )

diff --git a/feos-benchmarks/src/lib.rs b/feos-benchmarks/src/lib.rs
@@ -0,0 +1 @@
+