Require rustc v1.74 to build the code

.github/workflows/rust-tests.yml

@@ -40,7 +40,7 @@ jobs:
 
           # check the build on a stock Ubuntu 20.04, including cmake 3.16
           - os: ubuntu-22.04
-            rust-version: "1.65"
+            rust-version: "1.74"
             container: ubuntu:20.04
             rust-target: x86_64-unknown-linux-gnu
             build-type: debug

CONTRIBUTING.rst

@@ -57,7 +57,7 @@ on rascaline:
 - **the rust compiler**: you will need both ``rustc`` (the compiler) and
   ``cargo`` (associated build tool). You can install both using `rustup`_, or
   use a version provided by your operating system. We need at least Rust version
-  1.65 to build rascaline.
+  1.74 to build rascaline.
 - **Python**: you can install ``Python`` and ``pip`` from your operating system.
   We require a Python version of at least 3.6.
 - **tox**: a Python test runner, cf https://tox.readthedocs.io/en/latest/. You

docs/rascaline-json-schema/Cargo.toml

@@ -4,7 +4,7 @@ version = "0.1.0"
 authors = ["Luthaf <[email protected]>"]
 edition = "2021"
 publish = false
-rust-version = "1.65"
+rust-version = "1.74"
 
 [[bin]]
 name = "rascaline-json-schema"

python/Cargo.toml

@@ -12,9 +12,5 @@ doctest = false
 [dev-dependencies]
 which = "5"
 
-# This is the last version supporting rustc 1.65
-home = "=0.5.5"
-
-
 [lints.rust]
 unexpected_cfgs = { level = "warn", check-cfg = ['cfg(tarpaulin)'] }

rascaline-c-api/Cargo.toml

@@ -3,7 +3,7 @@ name = "rascaline-c-api"
 version = "0.1.0"
 authors = ["Luthaf <[email protected]>"]
 edition = "2021"
-rust-version = "1.65"
+rust-version = "1.74"
 
 [lib]
 # when https://github.com/rust-lang/cargo/pull/8789 lands, use it here!
@@ -18,25 +18,21 @@ chemfiles = ["rascaline/chemfiles"]
 
 [dependencies]
 rascaline = {path = "../rascaline", version = "0.1.0", default-features = false}
-metatensor = "0.1"
+metatensor = "0.2"
 
-ndarray = "0.15"
+ndarray = "0.16"
 log = { version = "0.4", features = ["std"] }
 once_cell = "1"
 time-graph = {version = "0.3.0", features = ["table", "json"]}
 libc = "0.2"
 
 [build-dependencies]
-cbindgen = { version = "0.26", default-features = false }
+cbindgen = { version = "0.27", default-features = false }
 fs_extra = "1"
-metatensor = "0.1"
+metatensor = "0.2"
 
 [dev-dependencies]
 which = "5"
 
-# This is the last version supporting rustc 1.65
-home = "=0.5.5"
-
-
 [lints.rust]
 unexpected_cfgs = { level = "warn", check-cfg = ['cfg(tarpaulin)'] }

rascaline-c-api/build.rs

@@ -1,3 +1,5 @@
+#![allow(clippy::field_reassign_with_default)]
+
 use std::path::PathBuf;
 
 fn main() {

rascaline-c-api/include/rascaline.h

@@ -590,7 +590,7 @@ rascal_status_t rascal_profiling_enable(bool enabled);
 rascal_status_t rascal_profiling_get(const char *format, char *buffer, uintptr_t bufflen);
 
 #ifdef __cplusplus
-} // extern "C"
-#endif // __cplusplus
+}  // extern "C"
+#endif  // __cplusplus
 
-#endif /* RASCALINE_H */
+#endif  /* RASCALINE_H */

rascaline-torch/Cargo.toml

@@ -12,9 +12,5 @@ doctest = false
 [dev-dependencies]
 which = "5"
 
-# This is the last version supporting rustc 1.65
-home = "=0.5.5"
-
-
 [lints.rust]
 unexpected_cfgs = { level = "warn", check-cfg = ['cfg(tarpaulin)'] }

rascaline/Cargo.toml

@@ -3,7 +3,7 @@ name = "rascaline"
 version = "0.1.0"
 authors = ["Luthaf <[email protected]>"]
 edition = "2021"
-rust-version = "1.65"
+rust-version = "1.74"
 
 [lib]
 bench = false
@@ -36,9 +36,9 @@ name = "soap-power-spectrum"
 harness = false
 
 [dependencies]
-metatensor = {version = "0.1.6", features = ["rayon"]}
+metatensor = {version = "0.2", features = ["rayon"]}
 
-ndarray = {version = "0.15", features = ["approx-0_5", "rayon", "serde"]}
+ndarray = {version = "0.16", features = ["rayon", "serde", "approx"]}
 num-traits = "0.2"
 rayon = "1.5"
 
@@ -59,11 +59,7 @@ approx = "0.5"
 [dev-dependencies]
 criterion = "0.5"
 
-# These are the last versions supporting rustc 1.65
-clap = "=4.2.1"
-half = "=2.2.1"
-
 glob = "0.3"
-ndarray-npy = "0.8"
+ndarray-npy = "0.9"
 flate2 = "1.0.20"
 time-graph = {version = "0.3.0", features = ["table", "json"]}

rascaline/benches/lode-spherical-expansion.rs

@@ -45,7 +45,7 @@ fn run_spherical_expansion(mut group: BenchmarkGroup<WallTime>,
         }}"#);
         let mut calculator = Calculator::new("lode_spherical_expansion", parameters).unwrap();
 
-        group.bench_function(&format!("gaussian_width = {}", atomic_gaussian_width), |b| b.iter_custom(|repeat| {
+        group.bench_function(format!("gaussian_width = {}", atomic_gaussian_width), |b| b.iter_custom(|repeat| {
             let start = std::time::Instant::now();
 
             let options = CalculationOptions {

rascaline/benches/soap-power-spectrum.rs

@@ -57,7 +57,7 @@ fn run_soap_power_spectrum(
         }}"#);
         let mut calculator = Calculator::new("soap_power_spectrum", parameters).unwrap();
 
-        group.bench_function(&format!("n_max = {}, l_max = {}", max_radial, max_angular), |b| b.iter_custom(|repeat| {
+        group.bench_function(format!("n_max = {}, l_max = {}", max_radial, max_angular), |b| b.iter_custom(|repeat| {
             let start = std::time::Instant::now();
 
             let options = CalculationOptions {

rascaline/benches/soap-radial-integral.rs

@@ -27,7 +27,7 @@ fn benchmark_radial_integral(
                 2.109, 2.266, 2.852, 2.942, 3.021, 3.247, 3.859, 4.462,
             ];
 
-            group.bench_function(&format!("n_max = {}, l_max = {}", max_radial, max_angular), |b| b.iter_custom(|repeat| {
+            group.bench_function(format!("n_max = {}, l_max = {}", max_radial, max_angular), |b| b.iter_custom(|repeat| {
                 let start = std::time::Instant::now();
                 for _ in 0..repeat {
                     for &distance in &distances {

rascaline/benches/soap-spherical-expansion.rs

@@ -54,7 +54,7 @@ fn run_spherical_expansion(mut group: BenchmarkGroup<WallTime>,
         }}"#);
         let mut calculator = Calculator::new("spherical_expansion", parameters).unwrap();
 
-        group.bench_function(&format!("n_max = {}, l_max = {}", max_radial, max_angular), |b| b.iter_custom(|repeat| {
+        group.bench_function(format!("n_max = {}, l_max = {}", max_radial, max_angular), |b| b.iter_custom(|repeat| {
             let start = std::time::Instant::now();
 
             let options = CalculationOptions {

rascaline/benches/spherical-harmonics.rs

@@ -32,7 +32,7 @@ fn spherical_harmonics(c: &mut Criterion) {
             *d /= d.norm();
         }
 
-        group.bench_function(&format!("l_max = {}", max_angular), |b| b.iter_custom(|repeat| {
+        group.bench_function(format!("l_max = {}", max_angular), |b| b.iter_custom(|repeat| {
             let start = std::time::Instant::now();
             for _ in 0..repeat {
                 for &direction in &directions {
@@ -78,7 +78,7 @@ fn spherical_harmonics_with_gradients(c: &mut Criterion) {
             *d /= d.norm();
         }
 
-        group.bench_function(&format!("l_max = {}", max_angular), |b| b.iter_custom(|repeat| {
+        group.bench_function(format!("l_max = {}", max_angular), |b| b.iter_custom(|repeat| {
             let start = std::time::Instant::now();
             for _ in 0..repeat {
                 for &direction in &directions {

rascaline/src/calculators/lode/spherical_expansion.rs

@@ -178,7 +178,9 @@ impl std::fmt::Debug for LodeSphericalExpansion {
 fn resize_array3(array: &mut ndarray::Array3<f64>, shape: (usize, usize, usize)) {
     let tmp_array = std::mem::take(array);
 
-    let mut data = tmp_array.into_raw_vec();
+    let (mut data, offset) = tmp_array.into_raw_vec_and_offset();
+    debug_assert!(matches!(offset, Some(0) | None));
+
     data.resize(shape.0 * shape.1 * shape.2, 0.0);
     *array = Array3::from_shape_vec(shape, data).expect("wrong shape");
 }
@@ -187,7 +189,9 @@ fn resize_array3(array: &mut ndarray::Array3<f64>, shape: (usize, usize, usize))
 fn resize_array1(array: &mut ndarray::Array1<f64>, shape: usize) {
     let tmp_array = std::mem::take(array);
 
-    let mut data = tmp_array.into_raw_vec();
+    let (mut data, offset) = tmp_array.into_raw_vec_and_offset();
+    debug_assert!(matches!(offset, Some(0) | None));
+
     data.resize(shape, 0.0);
     *array = Array1::from_shape_vec(shape, data).expect("wrong shape");
 }

rascaline/src/calculators/soap/radial_spectrum.rs

@@ -243,7 +243,7 @@ impl CalculatorBase for SoapRadialSpectrum {
             let shape = array_spx.shape();
             // shape[1] is the m component
             debug_assert_eq!(shape[1], 1);
-            let array_spx_reshaped = array_spx.view().into_shape(
+            let array_spx_reshaped = array_spx.view().into_shape_with_order(
                 (shape[0], shape[2])
             ).expect("wrong shape");
             array.assign(&array_spx_reshaped);
@@ -258,7 +258,7 @@ impl CalculatorBase for SoapRadialSpectrum {
                 // shape[2] is the m component
                 debug_assert_eq!(shape[2], 1);
 
-                let array_spx_reshaped = array_spx.view().into_shape(
+                let array_spx_reshaped = array_spx.view().into_shape_with_order(
                     (shape[0], shape[1], shape[3])
                 ).expect("wrong shape");
                 array.assign(&array_spx_reshaped);
@@ -274,7 +274,7 @@ impl CalculatorBase for SoapRadialSpectrum {
                 // shape[2] is the m component
                 debug_assert_eq!(shape[3], 1);
 
-                let array_spx_reshaped = array_spx.view().into_shape(
+                let array_spx_reshaped = array_spx.view().into_shape_with_order(
                     (shape[0], shape[1], shape[2], shape[4])
                 ).expect("wrong shape");
                 array.assign(&array_spx_reshaped);
@@ -290,7 +290,7 @@ impl CalculatorBase for SoapRadialSpectrum {
                 // shape[2] is the m component
                 debug_assert_eq!(shape[3], 1);
 
-                let array_spx_reshaped = array_spx.view().into_shape(
+                let array_spx_reshaped = array_spx.view().into_shape_with_order(
                     (shape[0], shape[1], shape[2], shape[4])
                 ).expect("wrong shape");
                 array.assign(&array_spx_reshaped);