[restructured contribution] adding bond-atom spherical decomposition

Author: liam-o-marsh

rascaline/src/calculators/bondatom_neighbor_list.rs

@@ -759,7 +759,7 @@ mod tests {
     use metatensor::Labels;
 
     use crate::calculators::bondatom_neighbor_list::FullBANeighborList;
-    use crate::systems::test_utils::{test_systems, test_system};
+    use crate::systems::test_utils::{test_systems};
     use crate::Calculator;
 
     use super::{BANeighborList, HalfBANeighborList};

rascaline/src/calculators/descriptors_by_systems.rs

@@ -22,6 +22,19 @@ struct UnsafeArrayViewMut {
     data: *mut f64,
 }
 
+impl UnsafeArrayViewMut{
+    fn as_arrayview(&self) -> ndarray::ArrayView<f64,ndarray::IxDyn> {
+        // SAFETY: we checked that the arrays do not overlap when creating
+        // `UnsafeArrayViewMut` in split_by_system
+        unsafe{ndarray::ArrayView::from_shape_ptr(self.shape.clone(), self.data)}
+    }
+    fn as_arrayview_mut(&mut self) -> ndarray::ArrayViewMut<f64,ndarray::IxDyn> {
+        // SAFETY: we checked that the arrays do not overlap when creating
+        // `UnsafeArrayViewMut` in split_by_system
+        unsafe{ndarray::ArrayViewMut::from_shape_ptr(self.shape.clone(), self.data)}
+    }
+}
+
 // SAFETY: `UnsafeArrayViewMut` can be transferred from one thread to another
 unsafe impl Send for UnsafeArrayViewMut {}
 // SAFETY: `UnsafeArrayViewMut` is Sync since there is no interior mutability
@@ -74,12 +87,7 @@ impl metatensor::Array for UnsafeArrayViewMut {
 /// Extract an array stored in the `TensorBlock` returned by `split_tensor_map_by_system`
 pub fn array_mut_for_system(array: metatensor::ArrayRefMut<'_>) -> ArrayViewMutD<'_, f64> {
     let array = array.to_any_mut().downcast_mut::<UnsafeArrayViewMut>().expect("invalid array type");
-
-    // SAFETY: we checked that the arrays do not overlap when creating
-    // `UnsafeArrayViewMut` in split_by_system
-    return unsafe {
-        ArrayViewMutD::from_shape_ptr(array.shape.clone(), array.data)
-    };
+    array.as_arrayview_mut()
 }
 
 /// View inside a `TensorMap` corresponding to one system

rascaline/src/calculators/mod.rs

@@ -96,6 +96,8 @@ pub(crate) use self::descriptors_by_systems::{array_mut_for_system, split_tensor
 pub mod soap;
 pub use self::soap::{SphericalExpansionByPair, SphericalExpansionParameters};
 pub use self::soap::SphericalExpansion;
+pub use self::soap::{SphericalExpansionForBondType, SphericalExpansionForBondsParameters};
+pub use self::soap::SphericalExpansionForBonds;
 pub use self::soap::{SoapPowerSpectrum, PowerSpectrumParameters};
 pub use self::soap::{SoapRadialSpectrum, RadialSpectrumParameters};
 

rascaline/src/calculators/soap/mod.rs

@@ -12,9 +12,15 @@ pub use self::cutoff::RadialScaling;
 mod spherical_expansion_pair;
 pub use self::spherical_expansion_pair::{SphericalExpansionByPair, SphericalExpansionParameters};
 
+mod spherical_expansion_bondcentered_pair;
+pub use self::spherical_expansion_bondcentered_pair::{SphericalExpansionForBondType, SphericalExpansionForBondsParameters};
+
 mod spherical_expansion;
 pub use self::spherical_expansion::SphericalExpansion;
 
+mod spherical_expansion_bondcentered;
+pub use self::spherical_expansion_bondcentered::SphericalExpansionForBonds;
+
 mod power_spectrum;
 pub use self::power_spectrum::{SoapPowerSpectrum, PowerSpectrumParameters};