feos-org · g-bauer · Dec 4, 2025 · Dec 4, 2025 · Dec 4, 2025 · Dec 4, 2025
diff --git a/CHANGELOG.md b/CHANGELOG.md
@@ -5,6 +5,8 @@ The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.0.0/),
 and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
 
 ## [Unreleased]
+### Fixed
+- Updated to `ndarray` 0.17 and `num-dual`0.13 to fix a broken dependency resolution. [#324](https://github.com/feos-org/feos/pull/324)
 
 ## [0.9.1] - 2025-11-24
 ### Fixed

diff --git a/Cargo.toml b/Cargo.toml
@@ -23,8 +23,8 @@ categories = ["science"]
 
 [workspace.dependencies]
 quantity = "0.12"
-num-dual = "0.12"
-ndarray = "0.16"
+num-dual = "0.13"
+ndarray = "0.17"
 nalgebra = "0.34"
 thiserror = "2.0"
 conv = "0.3"
@@ -41,7 +41,7 @@ rustfft = "6.0"
 libm = "0.2"
 gauss-quad = "0.2"
 approx = "0.5"
-criterion = "0.7"
+criterion = "0.8"
 paste = "1.0"
 
 feos-core = { version = "0.9", path = "crates/feos-core" }

diff --git a/crates/feos-dft/src/convolver/transform.rs b/crates/feos-dft/src/convolver/transform.rs
@@ -197,9 +197,11 @@ impl<T: DualNum<f64> + DctNum> FourierTransform<T> for SphericalTransform<T> {
             let mut f_aux = Array::zeros(f_k.raw_dim());
             self.cosine_transform(&f_r * &self.r_grid, f_aux.view_mut(), false);
             self.sine_transform(f_r, f_k.view_mut(), false);
-            f_k.assign(&(&f_k / &self.k_grid - &f_aux));
+            let f_k_scaled = &f_k / &self.k_grid - &f_aux;
+            f_k.assign(&f_k_scaled);
         }
-        f_k.assign(&(&f_k / &self.k_grid));
+        let f_k_scaled = &f_k / &self.k_grid;
+        f_k.assign(&f_k_scaled);
         f_k[0] = T::zero();
     }
 
@@ -210,9 +212,11 @@ impl<T: DualNum<f64> + DctNum> FourierTransform<T> for SphericalTransform<T> {
             let mut f_aux = Array::zeros(f_r.raw_dim());
             self.cosine_transform(&f_k * &self.k_grid, f_aux.view_mut(), true);
             self.sine_transform(f_k, f_r.view_mut(), true);
-            f_r.assign(&(&f_r / &self.r_grid - &f_aux));
+            let f_r_scaled = &f_r / &self.r_grid - &f_aux;
+            f_r.assign(&f_r_scaled);
         }
-        f_r.assign(&(&f_r / &self.r_grid));
+        let f_r_scaled = &f_r / &self.r_grid;
+        f_r.assign(&f_r_scaled);
     }
 }
 

diff --git a/crates/feos-dft/src/profile/mod.rs b/crates/feos-dft/src/profile/mod.rs
@@ -312,7 +312,7 @@ where
         let mut value = profile.to_owned();
         for (i, &w) in integration_weights.iter().enumerate() {
             for mut l in value.lanes_mut(Axis_nd(i)) {
-                l.assign(&(&l * w));
+                l.mul_assign(w);
             }
         }
         Volume::from_reduced(functional_determinant) * value.sum()

diff --git a/crates/feos-dft/src/weight_functions.rs b/crates/feos-dft/src/weight_functions.rs
@@ -78,7 +78,8 @@ impl<T: DualNum<f64> + Copy> WeightFunction<T> {
 
             // Apply Lanczos sigma factor
             if let Some(l) = lanczos {
-                w_i.assign(&(&w_i * l));
+                let w_i_l = &w_i * l;
+                w_i.assign(&w_i_l);
             }
         }
 
@@ -126,7 +127,8 @@ impl<T: DualNum<f64> + Copy> WeightFunction<T> {
 
                 // Apply Lanczos sigma factor
                 if let Some(l) = lanczos {
-                    w_i.assign(&(&w_i * l));
+                    let w_i_l = &w_i * l;
+                    w_i.assign(&w_i_l)
                 }
             }
         }