Update ndarray to fix dependency resolution (#327)

prehner · web-flow · commit 6bb42133c822 · 2025-12-04T13:31:42.000+01:00
* Update ndarray to fix dependency resolution

* update num-dual

* Fix lifetime issues introduced in ndarray 0.17
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)
                 }
             }
         }

Original file line number	Diff line number	Diff line change
`@@ -197,9 +197,11 @@ impl<T: DualNum<f64> + DctNum> FourierTransform<T> for SphericalTransform<T> {`
`197`	`197`	`let mut f_aux = Array::zeros(f_k.raw_dim());`
`198`	`198`	`self.cosine_transform(&f_r * &self.r_grid, f_aux.view_mut(), false);`
`199`	`199`	`self.sine_transform(f_r, f_k.view_mut(), false);`
`200`		`- f_k.assign(&(&f_k / &self.k_grid - &f_aux));`
	`200`	`+ let f_k_scaled = &f_k / &self.k_grid - &f_aux;`
	`201`	`+ f_k.assign(&f_k_scaled);`
`201`	`202`	`}`
`202`		`- f_k.assign(&(&f_k / &self.k_grid));`
	`203`	`+ let f_k_scaled = &f_k / &self.k_grid;`
	`204`	`+ f_k.assign(&f_k_scaled);`
`203`	`205`	`f_k[0] = T::zero();`
`204`	`206`	`}`
`205`	`207`
`@@ -210,9 +212,11 @@ impl<T: DualNum<f64> + DctNum> FourierTransform<T> for SphericalTransform<T> {`
`210`	`212`	`let mut f_aux = Array::zeros(f_r.raw_dim());`
`211`	`213`	`self.cosine_transform(&f_k * &self.k_grid, f_aux.view_mut(), true);`
`212`	`214`	`self.sine_transform(f_k, f_r.view_mut(), true);`
`213`		`- f_r.assign(&(&f_r / &self.r_grid - &f_aux));`
	`215`	`+ let f_r_scaled = &f_r / &self.r_grid - &f_aux;`
	`216`	`+ f_r.assign(&f_r_scaled);`
`214`	`217`	`}`
`215`		`- f_r.assign(&(&f_r / &self.r_grid));`
	`218`	`+ let f_r_scaled = &f_r / &self.r_grid;`
	`219`	`+ f_r.assign(&f_r_scaled);`
`216`	`220`	`}`
`217`	`221`	`}`
`218`	`222`
Original file line number	Diff line number	Diff line change
`@@ -312,7 +312,7 @@ where`
`312`	`312`	`let mut value = profile.to_owned();`
`313`	`313`	`for (i, &w) in integration_weights.iter().enumerate() {`
`314`	`314`	`for mut l in value.lanes_mut(Axis_nd(i)) {`
`315`		`- l.assign(&(&l * w));`
	`315`	`+ l.mul_assign(w);`
`316`	`316`	`}`
`317`	`317`	`}`
`318`	`318`	`Volume::from_reduced(functional_determinant) * value.sum()`
Original file line number	Diff line number	Diff line change
`@@ -78,7 +78,8 @@ impl<T: DualNum<f64> + Copy> WeightFunction<T> {`
`78`	`78`
`79`	`79`	`// Apply Lanczos sigma factor`
`80`	`80`	`if let Some(l) = lanczos {`
`81`		`- w_i.assign(&(&w_i * l));`
	`81`	`+ let w_i_l = &w_i * l;`
	`82`	`+ w_i.assign(&w_i_l);`
`82`	`83`	`}`
`83`	`84`	`}`
`84`	`85`
`@@ -126,7 +127,8 @@ impl<T: DualNum<f64> + Copy> WeightFunction<T> {`
`126`	`127`
`127`	`128`	`// Apply Lanczos sigma factor`
`128`	`129`	`if let Some(l) = lanczos {`
`129`		`- w_i.assign(&(&w_i * l));`
	`130`	`+ let w_i_l = &w_i * l;`
	`131`	`+ w_i.assign(&w_i_l)`
`130`	`132`	`}`
`131`	`133`	`}`
`132`	`134`	`}`