s

CMakeLists.txt

@@ -605,27 +605,45 @@ if(ESPRESSO_BUILD_WITH_METATENSOR)
   # expression from `metatensor_torch`
   find_package(Torch REQUIRED)
 
-  # cmake-format: off
-  set(METATENSOR_URL_BASE "https://github.com/lab-cosmo/metatensor/releases/download")
-  set(METATENSOR_CORE_VERSION "0.1.8")
-
-  include(FetchContent)
-  FetchContent_Declare(
-    metatensor
-    URL "${METATENSOR_URL_BASE}/metatensor-core-v${METATENSOR_CORE_VERSION}/metatensor-core-cxx-${METATENSOR_CORE_VERSION}.tar.gz"
-    URL_HASH SHA1=3ed389770e5ec6dbb8cbc9ed88f84d6809b552ef
-  )
-
-  # workaround for https://gitlab.kitware.com/cmake/cmake/-/issues/21146
-  if(NOT DEFINED metatensor_SOURCE_DIR OR NOT EXISTS "${metatensor_SOURCE_DIR}")
-    message(STATUS "Fetching metatensor v${METATENSOR_CORE_VERSION} from github")
-    FetchContent_Populate(metatensor)
-  endif()
-  # cmake-format: on
-
-  set(BUILD_SHARED_LIBS on CACHE BOOL "")
-  set(METATENSOR_INSTALL_BOTH_STATIC_SHARED off CACHE BOOL "")
-  add_subdirectory("${metatensor_SOURCE_DIR}")
+#  # cmake-format: off
+#  set(METATENSOR_URL_BASE "https://github.com/lab-cosmo/metatensor/releases/download")
+#  set(METATENSOR_CORE_VERSION "0.1.8")
+#  set(METATENSOR_TORCH_VERSION "0.5.3")
+#
+#  include(FetchContent)
+#  set(BUILD_SHARED_LIBS on CACHE BOOL "")
+#  FetchContent_Declare(
+#    metatensor
+#    URL "${METATENSOR_URL_BASE}/metatensor-core-v${METATENSOR_CORE_VERSION}/metatensor-core-cxx-${METATENSOR_CORE_VERSION}.tar.gz"
+#    URL_HASH SHA1=3ed389770e5ec6dbb8cbc9ed88f84d6809b552ef
+#  )
+#  set(BUILD_SHARED_LIBS on CACHE BOOL "")
+#
+#  # workaround for https://gitlab.kitware.com/cmake/cmake/-/issues/21146
+#  if(NOT DEFINED metatensor_SOURCE_DIR OR NOT EXISTS "${metatensor_SOURCE_DIR}")
+#    message(STATUS "Fetching metatensor v${METATENSOR_CORE_VERSION} from github")
+#    FetchContent_Populate(metatensor)
+#  endif()
+#  set(BUILD_SHARED_LIBS on CACHE BOOL "")
+#  
+#  FetchContent_Declare(
+#    metatensor_torch
+#    URL "${METATENSOR_URL_BASE}/metatensor-torch-v${METATENSOR_TORCH_VERSION}/metatensor-torch-cxx-${METATENSOR_TORCH_VERSION}.tar.gz"
+#  )
+#  set(BUILD_SHARED_LIBS on CACHE BOOL "")
+#  if(NOT DEFINED metatensor_torch_SOURCE_DIR OR NOT EXISTS "${metatensor_torch_SOURCE_DIR}")
+#    message(STATUS "Fetching metatensor torch v${METATENSOR_CORE_VERSION} from github")
+#    FetchContent_Populate(metatensor_torch)
+#  endif()
+#  # cmake-format: on
+#  set(BUILD_SHARED_LIBS on CACHE BOOL "")
+#
+#  set(METATENSOR_INSTALL_BOTH_STATIC_SHARED on CACHE BOOL "")
+#  add_subdirectory("${metatensor_SOURCE_DIR}")
+#  add_subdirectory("${metatensor_torch_SOURCE_DIR}")
+  set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${TORCH_CXX_FLAGS}")
+  find_package(metatensor)
+  find_package(metatensor_torch)
 endif()
 
 #

src/core/CMakeLists.txt

@@ -73,6 +73,11 @@ if(ESPRESSO_BUILD_WITH_CUDA)
   install(TARGETS espresso_cuda
           LIBRARY DESTINATION ${ESPRESSO_INSTALL_PYTHON}/espressomd)
 endif()
+if(ESPRESSO_BUILD_WITH_METATENSOR)
+  target_link_libraries(espresso_core PUBLIC "${TORCH_LIBRARIES}")
+  target_link_libraries(espresso_core PUBLIC metatensor::shared) 
+  target_link_libraries(espresso_core PUBLIC metatensor_torch) 
+endif()
 
 install(TARGETS espresso_core
         LIBRARY DESTINATION ${ESPRESSO_INSTALL_PYTHON}/espressomd)
@@ -111,6 +116,7 @@ add_subdirectory(immersed_boundary)
 add_subdirectory(integrators)
 add_subdirectory(io)
 add_subdirectory(lb)
+add_subdirectory(ml_metatensor)
 add_subdirectory(magnetostatics)
 add_subdirectory(nonbonded_interactions)
 add_subdirectory(object-in-fluid)

src/core/ml_metatensor/CMakeLists.txt

@@ -17,4 +17,5 @@
 # along with this program.  If not, see <http://www.gnu.org/licenses/>.
 #
 
-#target_sources(espresso_core PRIVATE bonded_interaction_data.cpp)
+target_sources(espresso_core PRIVATE stub.cpp)
+target_sources(espresso_core PRIVATE load_model.cpp)

src/core/ml_metatensor/stub.cpp

@@ -12,6 +12,4 @@
 
 #include <metatensor/torch.hpp>
 #include <metatensor/torch/atomistic.hpp>
-torch::Tensor test_tensor{};
-
 #endif