implemented dumb test and required imports mod cubic.rs

feos-org · JelleLagerweij · May 16, 2025 · May 16, 2025 · May 16, 2025 · May 17, 2025
commit 694b319465ca299902c8f12562dd256beb91ce79
diff --git a/crates/feos/.vscode/settings.json b/crates/feos/.vscode/settings.json
@@ -0,0 +1,3 @@
+{
+    "todo-tree.tree.showBadges": true
+}
diff --git a/crates/feos/Cargo.toml b/crates/feos/Cargo.toml
@@ -44,6 +44,7 @@ uvtheory = []
 pets = []
 saftvrqmie = []
 saftvrmie = []
+cubic = []
 rayon = ["dep:rayon", "ndarray/rayon", "feos-core/rayon", "feos-dft?/rayon"]
 all_models = [
     "dft",
@@ -54,6 +55,7 @@ all_models = [
     "pets",
     "saftvrqmie",
     "saftvrmie",
+    "cubic"
 ]
 
 [[bench]]

diff --git a/crates/feos/TASKS.md b/crates/feos/TASKS.md
@@ -0,0 +1,25 @@
+# src/cubic/mod.rs
+
+[x] use feos_core::parameter::Parameter;
+[x] use feos_core::si::{MolarWeight, GRAM, MOL};
+[X] use feos_core::{Components, Residual, StateHD};
+[ ] use mixing_rules::{MixingRule, MixingRuleFunction, MixtureParameters, Quadratic};
+[x] use ndarray::{Array1, ScalarOperand, Zip};
+[x] use num_dual::DualNum;
+[x] use std::f64::consts::SQRT_2;
+[x] use std::fmt;
+[x] use std::sync::Arc;
+
+
+Finding Problems:
+[ ] use feos_core::{EoSresult}
+
+Still to implement:
+[ ] mod alpha;
+[ ] use alpha::{Alpha, AlphaFunction, PengRobinson1976, RedlichKwong1972};
+[ ] mod mixing_rules;
+[ ] mod parameters;
+[ ] use parameters::CubicParameters;
+
+
+# src/cubic/mod.rs
diff --git a/crates/feos/src/cubic/mod.rs b/crates/feos/src/cubic/mod.rs
@@ -0,0 +1,45 @@
+use feos_core::parameter::Parameter;
+use feos_core::{Components, Residual, StateHD}; // Whereis EosResult?
+use ndarray::{Array1, ScalarOperand, Zip};
+use num_dual::DualNum;
+use quantity::{GRAM, MOL, MolarWeight};
+use std::f64::consts::SQRT_2;
+use std::fmt;
+use std::sync::Arc;
+
+/// To learn some testing setup.
+pub fn dumb_sum(a: f64, b: f64) -> f64 {
+    // This is a dumb function that just adds two numbers together.
+    println!("we are in the dumb function");
+    println!("Adding {} and {}", a, b);
+    let c = a + b;
+    println!("Result: {}", c);
+    c
+}
+
+#[cfg(test)]
+#[cfg(feature = "cubic")]
+mod tests {
+    use crate::cubic; // Import from parent module
+    use approx::assert_relative_eq;
+
+    #[test]
+    fn test_dumb_equation() {
+        let a = 1.0;
+        let b = 2.0;
+
+        let result = cubic::dumb_sum(a, b);
+        assert_relative_eq!(result, a + b, epsilon = 1e-10);
+    }
+
+    #[test]
+    fn fail_dumb_equation() {
+        let a = 1.0;
+        let b = 2.0;
+
+        let deviation = 1.0;
+
+        let result = cubic::dumb_sum(a, b);
+        assert_ne!(result, a + b + deviation);
+    }
+}
diff --git a/crates/feos/src/cubic/parameters.rs b/crates/feos/src/cubic/parameters.rs
@@ -0,0 +1 @@
+
diff --git a/crates/feos/src/lib.rs b/crates/feos/src/lib.rs
@@ -42,6 +42,8 @@ pub mod association;
 pub mod hard_sphere;
 
 // models
+#[cfg(feature = "cubic")]
+pub mod cubic;
 #[cfg(feature = "epcsaft")]
 pub mod epcsaft;
 #[cfg(feature = "gc_pcsaft")]

diff --git a/crates/feos/src/pcsaft/eos/mod.rs b/crates/feos/src/pcsaft/eos/mod.rs
@@ -3,8 +3,8 @@ use crate::association::Association;
 use crate::hard_sphere::{HardSphere, HardSphereProperties};
 use feos_core::parameter::Parameter;
 use feos_core::{
-    Components, EntropyScaling, FeosError, FeosResult, Molarweight, ReferenceSystem, Residual, State,
-    StateHD,
+    Components, EntropyScaling, FeosError, FeosResult, Molarweight, ReferenceSystem, Residual,
+    State, StateHD,
 };
 use ndarray::Array1;
 use num_dual::DualNum;

diff --git a/crates/feos/src/pets/eos/mod.rs b/crates/feos/src/pets/eos/mod.rs
@@ -3,7 +3,7 @@ use crate::hard_sphere::HardSphere;
 use feos_core::parameter::Parameter;
 use feos_core::{Components, Molarweight, Residual};
 use ndarray::Array1;
-use quantity::{MolarWeight, GRAM, MOL};
+use quantity::{GRAM, MOL, MolarWeight};
 use std::f64::consts::FRAC_PI_6;
 use std::sync::Arc;