featomic-torch 0.7.0__py3-none-macosx_11_0_arm64.whl → 0.7.1__py3-none-macosx_11_0_arm64.whl

featomic/torch/_build_versions.py

@@ -2,4 +2,4 @@
 
 
 # version of featomic used when compiling this package
-BUILD_FEATOMIC_VERSION = '0.6.1'
+BUILD_FEATOMIC_VERSION = '0.6.2'

featomic/torch/torch-2.1/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-2.1/include/featomic/torch/calculator.hpp

@@ -100,7 +100,7 @@ public:
     }
 
     /// Run a calculation for the given `systems` using the given options.
-    metatensor_torch::TorchTensorMap compute(
+    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(
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
     std::vector<metatomic_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

featomic/torch/torch-2.1/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 "0.7.0")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.7.0" 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 "0.7.0")
+    set(CVF_VERSION_MAJOR "0.7.1")
     set(CVF_VERSION_MINOR "")
   endif()
 

featomic/torch/torch-2.1/lib/cmake/featomic_torch/featomic_torch-config.cmake

@@ -5,7 +5,7 @@ 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 0.7.6)
+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

featomic/torch/torch-2.1/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.
 #----------------------------------------------------------------

featomic/torch/torch-2.2/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-2.2/include/featomic/torch/calculator.hpp

@@ -100,7 +100,7 @@ public:
     }
 
     /// Run a calculation for the given `systems` using the given options.
-    metatensor_torch::TorchTensorMap compute(
+    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(
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
     std::vector<metatomic_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

featomic/torch/torch-2.2/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 "0.7.0")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.7.0" 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 "0.7.0")
+    set(CVF_VERSION_MAJOR "0.7.1")
     set(CVF_VERSION_MINOR "")
   endif()
 

featomic/torch/torch-2.2/lib/cmake/featomic_torch/featomic_torch-config.cmake

@@ -5,7 +5,7 @@ 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 0.7.6)
+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

featomic/torch/torch-2.2/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.
 #----------------------------------------------------------------

featomic/torch/torch-2.3/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-2.3/include/featomic/torch/calculator.hpp

@@ -100,7 +100,7 @@ public:
     }
 
     /// Run a calculation for the given `systems` using the given options.
-    metatensor_torch::TorchTensorMap compute(
+    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(
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
     std::vector<metatomic_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

featomic/torch/torch-2.3/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 "0.7.0")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.7.0" 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 "0.7.0")
+    set(CVF_VERSION_MAJOR "0.7.1")
     set(CVF_VERSION_MINOR "")
   endif()
 

featomic/torch/torch-2.3/lib/cmake/featomic_torch/featomic_torch-config.cmake

@@ -5,7 +5,7 @@ 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 0.7.6)
+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

featomic/torch/torch-2.3/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.
 #----------------------------------------------------------------

featomic/torch/torch-2.4/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-2.4/include/featomic/torch/calculator.hpp

@@ -100,7 +100,7 @@ public:
     }
 
     /// Run a calculation for the given `systems` using the given options.
-    metatensor_torch::TorchTensorMap compute(
+    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(
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
     std::vector<metatomic_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

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 "0.7.0")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.7.0" 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 "0.7.0")
+    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

@@ -5,7 +5,7 @@ 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 0.7.6)
+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

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.
 #----------------------------------------------------------------

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

@@ -100,7 +100,7 @@ public:
     }
 
     /// Run a calculation for the given `systems` using the given options.
-    metatensor_torch::TorchTensorMap compute(
+    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(
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
     std::vector<metatomic_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

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 "0.7.0")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.7.0" 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 "0.7.0")
+    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

@@ -5,7 +5,7 @@ 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 0.7.6)
+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

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.
 #----------------------------------------------------------------

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

@@ -100,7 +100,7 @@ public:
     }
 
     /// Run a calculation for the given `systems` using the given options.
-    metatensor_torch::TorchTensorMap compute(
+    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(
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
     std::vector<metatomic_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

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 "0.7.0")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.7.0" 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 "0.7.0")
+    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

@@ -5,7 +5,7 @@ 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 0.7.6)
+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

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.
 #----------------------------------------------------------------

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

@@ -100,7 +100,7 @@ public:
     }
 
     /// Run a calculation for the given `systems` using the given options.
-    metatensor_torch::TorchTensorMap compute(
+    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(
+metatensor_torch::TensorMap FEATOMIC_TORCH_EXPORT register_autograd(
     std::vector<metatomic_torch::System> systems,
-    metatensor_torch::TorchTensorMap precomputed,
+    metatensor_torch::TensorMap precomputed,
     std::vector<std::string> forward_gradients
 );
 

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 "0.7.0")
+set(PACKAGE_VERSION "0.7.1")
 
 if(PACKAGE_VERSION VERSION_LESS PACKAGE_FIND_VERSION)
   set(PACKAGE_VERSION_COMPATIBLE FALSE)
 else()
 
-  if("0.7.0" 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 "0.7.0")
+    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

@@ -5,7 +5,7 @@ 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 0.7.6)
+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
@@ -14,7 +14,7 @@ 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.
 #----------------------------------------------------------------

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