featomic-torch 0.6.2__py3-none-win_amd64.whl → 0.7.1__py3-none-win_amd64.whl

featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-config-version.cmake

@@ -10,13 +10,13 @@
 # The variable CVF_VERSION must be set before calling configure_file().
 
 
-set(PACKAGE_VERSION "0.6.2")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
+  if("0.7.1" MATCHES "^([0-9]+)\\.([0-9]+)")
     set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
     set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
 
@@ -27,7 +27,7 @@ else()
       string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
     endif()
   else()
-    set(CVF_VERSION_MAJOR "0.6.2")
+    set(CVF_VERSION_MAJOR "0.7.1")
     set(CVF_VERSION_MINOR "")
   endif()
 

featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-config.cmake

@@ -5,9 +5,13 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
 find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
 
 # use the same version for metatensor_torch as the main CMakeLists.txt
-set(REQUIRED_METATENSOR_TORCH_VERSION 0.7)
+set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
 find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
 
+# use the same version for metatomic_torch as the main CMakeLists.txt
+set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
+find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
+
 # We can only load metatensorfeatomic_torch with the same minor version of Torch
 # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
 set(BUILD_TORCH_VERSION 2.4.1)

featomic/torch/torch-2.4/lib/cmake/featomic_torch/featomic_torch-targets.cmake

@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
    message(FATAL_ERROR "CMake >= 2.8.12 required")
 endif()
 cmake_policy(PUSH)
-cmake_policy(VERSION 2.8.12...3.30)
+cmake_policy(VERSION 2.8.12...3.31)
 #----------------------------------------------------------------
 # Generated CMake target import file.
 #----------------------------------------------------------------
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
 set_target_properties(featomic_torch PROPERTIES
   INTERFACE_COMPILE_FEATURES "cxx_std_17"
   INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
-  INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
+  INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
 )
 
 # Load information for each installed configuration.

featomic/torch/torch-2.5/include/featomic/torch/autograd.hpp

@@ -41,7 +41,7 @@ public:
         torch::Tensor all_positions,
         torch::Tensor all_cells,
         torch::IValue systems_start,
-        metatensor_torch::TorchTensorBlock block
+        metatensor_torch::TensorBlock block
     );
 
     /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs

featomic/torch/torch-2.5/include/featomic/torch/calculator.hpp

@@ -5,7 +5,7 @@
 
 #include <featomic.hpp>
 #include <metatensor/torch.hpp>
-#include <metatensor/torch/atomistic.hpp>
+#include <metatomic/torch.hpp>
 
 #include "featomic/torch/exports.h"
 
@@ -61,12 +61,12 @@ public:
     void set_selected_keys(torch::IValue selection);
 
     /// which gradients to keep in the output of a calculation
-    std::vector<std::string> gradients = {};
+    std::vector<std::string> gradients;
 
 private:
-    torch::IValue selected_samples_ = torch::IValue();
-    torch::IValue selected_properties_ = torch::IValue();
-    torch::IValue selected_keys_ = torch::IValue();
+    torch::IValue selected_samples_;
+    torch::IValue selected_properties_;
+    torch::IValue selected_keys_;
 };
 
 /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
         return calculator_.cutoffs();
     }
 
-    /// Run a calculation for the given `systems` using the given options
-    metatensor_torch::TorchTensorMap compute(
-        std::vector<metatensor_torch::System> systems,
+    /// Run a calculation for the given `systems` using the given options.
+    metatensor_torch::TensorMap compute(
+        std::vector<metatomic_torch::System> systems,
         TorchCalculatorOptions options = {}
     );
 
@@ -123,9 +123,9 @@ private:
 /// contain `"cell"` gradients.
 ///
 /// `forward_gradients` controls which gradients are left inside the TensorMap.
-metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
-    std::vector<metatensor_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
+    std::vector<metatomic_torch::System> systems,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

featomic/torch/torch-2.5/include/featomic/torch/system.hpp

@@ -7,21 +7,21 @@
 #include <torch/script.h>
 
 #include <featomic.hpp>
-#include <metatensor/torch/atomistic.hpp>
+#include <metatomic/torch.hpp>
 
 #include "featomic/torch/exports.h"
 
 namespace featomic_torch {
 
-/// Implementation of `featomic::System` using `metatensor_torch::System` as
+/// Implementation of `featomic::System` using `metatomic_torch::System` as
 /// backing memory for all the data.
 ///
 /// This can either be used with the Rust neighbor list implementation; or a set
 /// of pre-computed neighbor lists can be added to the system.
 class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
 public:
-    /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
-    SystemAdapter(metatensor_torch::System system);
+    /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
+    SystemAdapter(metatomic_torch::System system);
 
     ~SystemAdapter() override = default;
 
@@ -84,7 +84,7 @@ public:
 
 private:
     // the origin of all the data
-    metatensor_torch::System system_;
+    metatomic_torch::System system_;
 
     /// atomic types tensor, contiguous and on CPU
     torch::Tensor types_;

featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-config-version.cmake

@@ -10,13 +10,13 @@
 # The variable CVF_VERSION must be set before calling configure_file().
 
 
-set(PACKAGE_VERSION "0.6.2")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
+  if("0.7.1" MATCHES "^([0-9]+)\\.([0-9]+)")
     set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
     set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
 
@@ -27,7 +27,7 @@ else()
       string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
     endif()
   else()
-    set(CVF_VERSION_MAJOR "0.6.2")
+    set(CVF_VERSION_MAJOR "0.7.1")
     set(CVF_VERSION_MINOR "")
   endif()
 

featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-config.cmake

@@ -5,9 +5,13 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
 find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
 
 # use the same version for metatensor_torch as the main CMakeLists.txt
-set(REQUIRED_METATENSOR_TORCH_VERSION 0.7)
+set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
 find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
 
+# use the same version for metatomic_torch as the main CMakeLists.txt
+set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
+find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
+
 # We can only load metatensorfeatomic_torch with the same minor version of Torch
 # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
 set(BUILD_TORCH_VERSION 2.5.1)

featomic/torch/torch-2.5/lib/cmake/featomic_torch/featomic_torch-targets.cmake

@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
    message(FATAL_ERROR "CMake >= 2.8.12 required")
 endif()
 cmake_policy(PUSH)
-cmake_policy(VERSION 2.8.12...3.30)
+cmake_policy(VERSION 2.8.12...3.31)
 #----------------------------------------------------------------
 # Generated CMake target import file.
 #----------------------------------------------------------------
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
 set_target_properties(featomic_torch PROPERTIES
   INTERFACE_COMPILE_FEATURES "cxx_std_17"
   INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
-  INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
+  INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
 )
 
 # Load information for each installed configuration.

featomic/torch/torch-2.6/include/featomic/torch/autograd.hpp

@@ -41,7 +41,7 @@ public:
         torch::Tensor all_positions,
         torch::Tensor all_cells,
         torch::IValue systems_start,
-        metatensor_torch::TorchTensorBlock block
+        metatensor_torch::TensorBlock block
     );
 
     /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs

featomic/torch/torch-2.6/include/featomic/torch/calculator.hpp

@@ -5,7 +5,7 @@
 
 #include <featomic.hpp>
 #include <metatensor/torch.hpp>
-#include <metatensor/torch/atomistic.hpp>
+#include <metatomic/torch.hpp>
 
 #include "featomic/torch/exports.h"
 
@@ -61,12 +61,12 @@ public:
     void set_selected_keys(torch::IValue selection);
 
     /// which gradients to keep in the output of a calculation
-    std::vector<std::string> gradients = {};
+    std::vector<std::string> gradients;
 
 private:
-    torch::IValue selected_samples_ = torch::IValue();
-    torch::IValue selected_properties_ = torch::IValue();
-    torch::IValue selected_keys_ = torch::IValue();
+    torch::IValue selected_samples_;
+    torch::IValue selected_properties_;
+    torch::IValue selected_keys_;
 };
 
 /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
         return calculator_.cutoffs();
     }
 
-    /// Run a calculation for the given `systems` using the given options
-    metatensor_torch::TorchTensorMap compute(
-        std::vector<metatensor_torch::System> systems,
+    /// Run a calculation for the given `systems` using the given options.
+    metatensor_torch::TensorMap compute(
+        std::vector<metatomic_torch::System> systems,
         TorchCalculatorOptions options = {}
     );
 
@@ -123,9 +123,9 @@ private:
 /// contain `"cell"` gradients.
 ///
 /// `forward_gradients` controls which gradients are left inside the TensorMap.
-metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
-    std::vector<metatensor_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
+    std::vector<metatomic_torch::System> systems,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

featomic/torch/torch-2.6/include/featomic/torch/system.hpp

@@ -7,21 +7,21 @@
 #include <torch/script.h>
 
 #include <featomic.hpp>
-#include <metatensor/torch/atomistic.hpp>
+#include <metatomic/torch.hpp>
 
 #include "featomic/torch/exports.h"
 
 namespace featomic_torch {
 
-/// Implementation of `featomic::System` using `metatensor_torch::System` as
+/// Implementation of `featomic::System` using `metatomic_torch::System` as
 /// backing memory for all the data.
 ///
 /// This can either be used with the Rust neighbor list implementation; or a set
 /// of pre-computed neighbor lists can be added to the system.
 class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
 public:
-    /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
-    SystemAdapter(metatensor_torch::System system);
+    /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
+    SystemAdapter(metatomic_torch::System system);
 
     ~SystemAdapter() override = default;
 
@@ -84,7 +84,7 @@ public:
 
 private:
     // the origin of all the data
-    metatensor_torch::System system_;
+    metatomic_torch::System system_;
 
     /// atomic types tensor, contiguous and on CPU
     torch::Tensor types_;

featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-config-version.cmake

@@ -10,13 +10,13 @@
 # The variable CVF_VERSION must be set before calling configure_file().
 
 
-set(PACKAGE_VERSION "0.6.2")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
+  if("0.7.1" MATCHES "^([0-9]+)\\.([0-9]+)")
     set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
     set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
 
@@ -27,7 +27,7 @@ else()
       string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
     endif()
   else()
-    set(CVF_VERSION_MAJOR "0.6.2")
+    set(CVF_VERSION_MAJOR "0.7.1")
     set(CVF_VERSION_MINOR "")
   endif()
 

featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-config.cmake

@@ -5,9 +5,13 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
 find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
 
 # use the same version for metatensor_torch as the main CMakeLists.txt
-set(REQUIRED_METATENSOR_TORCH_VERSION 0.7)
+set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
 find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
 
+# use the same version for metatomic_torch as the main CMakeLists.txt
+set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
+find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
+
 # We can only load metatensorfeatomic_torch with the same minor version of Torch
 # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
 set(BUILD_TORCH_VERSION 2.6.0)

featomic/torch/torch-2.6/lib/cmake/featomic_torch/featomic_torch-targets.cmake

@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
    message(FATAL_ERROR "CMake >= 2.8.12 required")
 endif()
 cmake_policy(PUSH)
-cmake_policy(VERSION 2.8.12...3.30)
+cmake_policy(VERSION 2.8.12...3.31)
 #----------------------------------------------------------------
 # Generated CMake target import file.
 #----------------------------------------------------------------
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
 set_target_properties(featomic_torch PROPERTIES
   INTERFACE_COMPILE_FEATURES "cxx_std_17"
   INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
-  INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
+  INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
 )
 
 # Load information for each installed configuration.

featomic/torch/torch-2.7/include/featomic/torch/autograd.hpp

@@ -41,7 +41,7 @@ public:
         torch::Tensor all_positions,
         torch::Tensor all_cells,
         torch::IValue systems_start,
-        metatensor_torch::TorchTensorBlock block
+        metatensor_torch::TensorBlock block
     );
 
     /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs

featomic/torch/torch-2.7/include/featomic/torch/calculator.hpp

@@ -5,7 +5,7 @@
 
 #include <featomic.hpp>
 #include <metatensor/torch.hpp>
-#include <metatensor/torch/atomistic.hpp>
+#include <metatomic/torch.hpp>
 
 #include "featomic/torch/exports.h"
 
@@ -61,12 +61,12 @@ public:
     void set_selected_keys(torch::IValue selection);
 
     /// which gradients to keep in the output of a calculation
-    std::vector<std::string> gradients = {};
+    std::vector<std::string> gradients;
 
 private:
-    torch::IValue selected_samples_ = torch::IValue();
-    torch::IValue selected_properties_ = torch::IValue();
-    torch::IValue selected_keys_ = torch::IValue();
+    torch::IValue selected_samples_;
+    torch::IValue selected_properties_;
+    torch::IValue selected_keys_;
 };
 
 /// Custom class holder to store, serialize and load featomic calculators
@@ -99,9 +99,9 @@ public:
         return calculator_.cutoffs();
     }
 
-    /// Run a calculation for the given `systems` using the given options
-    metatensor_torch::TorchTensorMap compute(
-        std::vector<metatensor_torch::System> systems,
+    /// Run a calculation for the given `systems` using the given options.
+    metatensor_torch::TensorMap compute(
+        std::vector<metatomic_torch::System> systems,
         TorchCalculatorOptions options = {}
     );
 
@@ -123,9 +123,9 @@ private:
 /// contain `"cell"` gradients.
 ///
 /// `forward_gradients` controls which gradients are left inside the TensorMap.
-metatensor_torch::TorchTensorMap FEATOMIC_TORCH_EXPORT register_autograd(
-    std::vector<metatensor_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
+    std::vector<metatomic_torch::System> systems,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

featomic/torch/torch-2.7/include/featomic/torch/system.hpp

@@ -7,21 +7,21 @@
 #include <torch/script.h>
 
 #include <featomic.hpp>
-#include <metatensor/torch/atomistic.hpp>
+#include <metatomic/torch.hpp>
 
 #include "featomic/torch/exports.h"
 
 namespace featomic_torch {
 
-/// Implementation of `featomic::System` using `metatensor_torch::System` as
+/// Implementation of `featomic::System` using `metatomic_torch::System` as
 /// backing memory for all the data.
 ///
 /// This can either be used with the Rust neighbor list implementation; or a set
 /// of pre-computed neighbor lists can be added to the system.
 class FEATOMIC_TORCH_EXPORT SystemAdapter final: public featomic::System {
 public:
-    /// Create a `SystemAdapter` wrapping an existing `metatensor_torch::System`
-    SystemAdapter(metatensor_torch::System system);
+    /// Create a `SystemAdapter` wrapping an existing `metatomic_torch::System`
+    SystemAdapter(metatomic_torch::System system);
 
     ~SystemAdapter() override = default;
 
@@ -84,7 +84,7 @@ public:
 
 private:
     // the origin of all the data
-    metatensor_torch::System system_;
+    metatomic_torch::System system_;
 
     /// atomic types tensor, contiguous and on CPU
     torch::Tensor types_;

featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-config-version.cmake

@@ -10,13 +10,13 @@
 # The variable CVF_VERSION must be set before calling configure_file().
 
 
-set(PACKAGE_VERSION "0.6.2")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.6.2" MATCHES "^([0-9]+)\\.([0-9]+)")
+  if("0.7.1" MATCHES "^([0-9]+)\\.([0-9]+)")
     set(CVF_VERSION_MAJOR "${CMAKE_MATCH_1}")
     set(CVF_VERSION_MINOR "${CMAKE_MATCH_2}")
 
@@ -27,7 +27,7 @@ else()
       string(REGEX REPLACE "^0+" "" CVF_VERSION_MINOR "${CVF_VERSION_MINOR}")
     endif()
   else()
-    set(CVF_VERSION_MAJOR "0.6.2")
+    set(CVF_VERSION_MAJOR "0.7.1")
     set(CVF_VERSION_MINOR "")
   endif()
 

featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-config.cmake

@@ -5,12 +5,16 @@ set(REQUIRED_FEATOMIC_VERSION 0.6)
 find_package(featomic ${REQUIRED_FEATOMIC_VERSION} CONFIG REQUIRED)
 
 # use the same version for metatensor_torch as the main CMakeLists.txt
-set(REQUIRED_METATENSOR_TORCH_VERSION 0.7)
+set(REQUIRED_METATENSOR_TORCH_VERSION 0.8.0)
 find_package(metatensor_torch ${REQUIRED_METATENSOR_TORCH_VERSION} CONFIG REQUIRED)
 
+# use the same version for metatomic_torch as the main CMakeLists.txt
+set(REQUIRED_METATOMIC_TORCH_VERSION 0.1)
+find_package(metatomic_torch ${REQUIRED_METATOMIC_TORCH_VERSION} CONFIG REQUIRED)
+
 # We can only load metatensorfeatomic_torch with the same minor version of Torch
 # that was used to compile it (and is stored in BUILD_TORCH_VERSION)
-set(BUILD_TORCH_VERSION 2.7.0)
+set(BUILD_TORCH_VERSION 2.7.1)
 set(BUILD_TORCH_MAJOR 2)
 set(BUILD_TORCH_MINOR 7)
 

featomic/torch/torch-2.7/lib/cmake/featomic_torch/featomic_torch-targets.cmake

@@ -7,7 +7,7 @@ if(CMAKE_VERSION VERSION_LESS "2.8.12")
    message(FATAL_ERROR "CMake >= 2.8.12 required")
 endif()
 cmake_policy(PUSH)
-cmake_policy(VERSION 2.8.12...3.30)
+cmake_policy(VERSION 2.8.12...3.31)
 #----------------------------------------------------------------
 # Generated CMake target import file.
 #----------------------------------------------------------------
@@ -61,7 +61,7 @@ add_library(featomic_torch SHARED IMPORTED)
 set_target_properties(featomic_torch PROPERTIES
   INTERFACE_COMPILE_FEATURES "cxx_std_17"
   INTERFACE_INCLUDE_DIRECTORIES "${_IMPORT_PREFIX}/include"
-  INTERFACE_LINK_LIBRARIES "torch;metatensor_torch;featomic::shared"
+  INTERFACE_LINK_LIBRARIES "torch;metatomic_torch;metatensor_torch;featomic::shared"
 )
 
 # Load information for each installed configuration.

featomic/torch/torch-2.8/include/featomic/torch/autograd.hpp

@@ -0,0 +1,58 @@
+// IWYU pragma: private; include "featomic/torch.hpp"
+
+#ifndef FEATOMIC_TORCH_AUTOGRAD_HPP
+#define FEATOMIC_TORCH_AUTOGRAD_HPP
+
+#include <ATen/core/ivalue.h>
+#include <torch/autograd.h>
+
+#include <metatensor/torch.hpp>
+
+#include "featomic/torch/exports.h"
+
+namespace featomic_torch {
+
+/// Custom torch::autograd::Function integrating featomic with torch autograd.
+///
+/// This is a bit more complex than your typical autograd because there is some
+/// impedance mismatch between featomic and torch. Most of it should be taken
+/// care of by the `compute` function below.
+class FEATOMIC_TORCH_EXPORT FeatomicAutograd: public torch::autograd::Function<FeatomicAutograd> {
+public:
+    /// Register a pseudo node in Torch's computational graph going from
+    /// `all_positions` and `all_cell` to the values in `block`; using the
+    /// pre-computed gradients in `block`.
+    ///
+    /// If `all_positions.requires_grad` is True, `block` must have a
+    /// `"positions"` gradient; and `systems_start` should contain the index of
+    /// the first atom of each system in `all_positions`.
+    ///
+    /// If `all_cells.requires_grad` is True, `block` must have a `"cell"`
+    /// gradient, and the block samples must contain a `"stucture"` dimension.
+    ///
+    /// This function returns a vector with one element corresponding to
+    /// `block.values`, which should be left unused. It is only there to make
+    /// sure torch registers a `grad_fn` for the tensors stored inside the
+    /// TensorBlock (the values in the TensorBlock are references to the ones
+    /// returned by this function, so when a `grad_fn` is added to one, it is
+    /// also added to the other).
+    static std::vector<torch::Tensor> forward(
+        torch::autograd::AutogradContext *ctx,
+        torch::Tensor all_positions,
+        torch::Tensor all_cells,
+        torch::IValue systems_start,
+        metatensor_torch::TensorBlock block
+    );
+
+    /// Backward step: get the gradients of some quantity `A` w.r.t. the outputs
+    /// of `forward`; and compute the gradients of the same quantity `A` w.r.t.
+    /// the inputs of `forward` (i.e. cell and positions).
+    static std::vector<torch::Tensor> backward(
+        torch::autograd::AutogradContext *ctx,
+        std::vector<torch::Tensor> grad_outputs
+    );
+};
+
+}
+
+#endif