CI for Windows

.github/workflows/CI.yml

@@ -22,37 +22,37 @@ jobs:
       fail-fast: false
       matrix:
         include:
-          - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.1)
+          - name: Linux (CUDA 12.4, Python 3.13, PyTorch 2.8)
             os: ubuntu-22.04
-            cuda-version: "11.8.0"
+            cuda-version: "12.5.0"
             gcc-version: "10.3.*"
-            nvcc-version: "11.8"
-            python-version: "3.10"
-            pytorch-version: "2.1.*"
+            nvcc-version: "12.4"
+            python-version: "3.13"
+            pytorch-version: "2.8.*"
 
-          - name: MacOS ARM (Python 3.11, PyTorch 2.4)
+          - name: MacOS ARM (Python 3.13, PyTorch 2.5)
             os: macos-latest
             cuda-version: ""
             gcc-version: ""
             nvcc-version: ""
-            python-version: "3.11"
-            pytorch-version: "2.4.*"
+            python-version: "3.13"
+            pytorch-version: "2.5.*"
 
-          - name: MacOS Intel (Python 3.11, PyTorch 2.4)
+          - name: MacOS Intel (Python 3.13, PyTorch 2.5)
             os: macos-13
             cuda-version: ""
             gcc-version: ""
             nvcc-version: ""
-            python-version: "3.11"
-            pytorch-version: "2.4.*"
+            python-version: "3.13"
+            pytorch-version: "2.5.*"
 
 
     steps:
       - name: "Check out"
         uses: actions/checkout@v2
 
       - name: "Install CUDA Toolkit on Linux (if needed)"
-        uses: Jimver/cuda-toolkit@v0.2.15
+        uses: Jimver/cuda-toolkit@v0.2.24
         with:
           cuda: ${{ matrix.cuda-version }}
           linux-local-args: '["--toolkit", "--override"]'
@@ -78,14 +78,15 @@ jobs:
           NVCC_VERSION: ${{ matrix.nvcc-version }}
           PYTORCH_VERSION: ${{ matrix.pytorch-version }}
 
-      - uses: conda-incubator/setup-miniconda@v2
+      - uses: conda-incubator/setup-miniconda@v3
         name: "Install dependencies with Mamba"
         with:
           activate-environment: build
           environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml
+          python-version: ${{ matrix.python-version }}
+          auto-activate-base: false
           miniforge-variant: Miniforge3
           use-mamba: true
-          python-version: ${{ matrix.python-version }}
         env:
           # Override the CUDA detection as the CI hosts don't have NVIDIA drivers
           CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc-version }}
@@ -140,3 +141,100 @@ jobs:
           export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}"
           cd python/tests
           pytest --verbose Test*
+
+
+  windows:
+    runs-on: ${{ matrix.os }}
+    name: ${{ matrix.name }}
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          - name: Windows (CUDA 12.5, Python 3.12, PyTorch 2.5)
+            os: windows-latest
+            cuda-version: "12.5.0"
+            nvcc-version: "12.5"
+            python-version: "3.12"
+            pytorch-version: "2.5.*"
+
+    steps:
+      - name: "Check out"
+        uses: actions/checkout@v2
+
+      - name: "Install CUDA Toolkit"
+        uses: Jimver/cuda-toolkit@v0.2.24
+        id: cuda-toolkit
+        with:
+          cuda: ${{ matrix.cuda-version }}
+          method: 'network'
+          sub-packages: '["nvcc", "nvrtc", "nvrtc_dev", "cufft", "cufft_dev", "opencl", "cudart", "cuda_profiler_api"]'
+
+      - name: "Update the conda enviroment file"
+        uses: cschleiden/replace-tokens@v1
+        with:
+          tokenPrefix: '@'
+          tokenSuffix: '@'
+          files: devtools/conda-envs/build-${{ matrix.os }}.yml
+        env:
+          PYTORCH_VERSION: ${{ matrix.pytorch-version }}
+
+      - uses: conda-incubator/setup-miniconda@v2
+        name: "Install dependencies with Mamba"
+        with:
+          activate-environment: build
+          environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml
+          python-version: ${{ matrix.python-version }}
+          auto-activate-base: false
+        env:
+          # Override the CUDA detection as the CI hosts don't have NVIDIA drivers
+          CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc-version }}
+
+      - name: "List conda packages"
+        shell: cmd /C call {0}
+        run: conda list
+
+      - name: "Configure"
+        shell: cmd /C call {0}
+        run: |
+          call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x64
+          mkdir build
+          cd build
+          for /f "usebackq delims==" %%v in (`python -c "import site; print(site.getsitepackages()[-1])"`) do set SITE_PACKAGES=%%v
+          cmake .. -G "NMake Makefiles JOM" ^
+            -DCMAKE_BUILD_TYPE=Release ^
+            -DCMAKE_INSTALL_PREFIX=%CONDA_PREFIX%/Library ^
+            -DOPENMM_DIR=%CONDA_PREFIX%/Library ^
+            -DTorch_DIR=%SITE_PACKAGES%/torch/share/cmake/Torch ^
+            -DNN_BUILD_OPENCL_LIB=ON ^
+            -DOPENCL_INCLUDE_DIR="${{steps.cuda-toolkit.outputs.CUDA_PATH}}/include" ^
+            -DOPENCL_LIBRARY="${{steps.cuda-toolkit.outputs.CUDA_PATH}}/lib/x64/OpenCL.lib"
+
+      - name: "Build"
+        shell: cmd /C call {0}
+        run: |
+          call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x64
+          cd build
+          jom -j 4 install
+          jom -j 4 PythonInstall
+
+      - name: "List plugins"
+        shell: cmd /C call {0}
+        run: |
+          python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
+
+      - name: "Run C++ test"
+        shell: cmd /C call {0}
+        run: |
+          cd build
+          for /f "usebackq delims==" %%v in (`python -c "import site; print(site.getsitepackages()[-1])"`) do set SITE_PACKAGES=%%v
+          dir %SITE_PACKAGES%\torch\lib
+          dir %CONDA_PREFIX%\Library\lib
+          set PATH=%PATH%;%SITE_PACKAGES%\torch\lib;%CONDA_PREFIX%\Library\lib
+          set PATH
+          ctest --output-on-failure --exclude-regex "TestCuda|TestOpenCL"
+
+      - name: "Run Python test"
+        shell: cmd /C call {0}
+        run: |
+          cd python/tests
+          pytest --verbose Test*

CMakeLists.txt

@@ -15,7 +15,6 @@ LINK_DIRECTORIES("${OPENMM_DIR}/lib" "${OPENMM_DIR}/lib/plugins")
 # We need to know where LibTorch is installed so we can access the headers and libraries.
 SET(PYTORCH_DIR "" CACHE PATH "Where the PyTorch C++ API is installed")
 SET(CMAKE_PREFIX_PATH "${PYTORCH_DIR}")
-FIND_PACKAGE(Torch REQUIRED)
 
 # Specify the C++ version we are building for.
 SET (CMAKE_CXX_STANDARD 17)
@@ -84,6 +83,28 @@ FOREACH(subdir ${NN_PLUGIN_SOURCE_SUBDIRS})
     INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
 ENDFOREACH(subdir)
 
+# The following is taken from https://discuss.pytorch.org/t/failed-to-find-nvtoolsext/179635.
+# CUDA 12 changed nvToolsExt from a library to just a header.  This broke compiling against
+# libtorch.  Almost two years later, they still haven't fixed it.  This is a workaround.
+
+FIND_PACKAGE(CUDAToolkit QUIET)
+if(CUDAToolkit_VERSION VERSION_GREATER_EQUAL 12)
+    message(STATUS "PyTorch NVTX headers workaround: Yes")
+    # only do this if nvToolsExt is not defined and CUDA::nvtx3 exists
+    if(NOT TARGET CUDA::nvToolsExt AND TARGET CUDA::nvtx3)
+        add_library(CUDA::nvToolsExt INTERFACE IMPORTED)
+        # ensure that PyTorch is told to use NVTX3 headers
+        target_compile_definitions(
+            CUDA::nvToolsExt INTERFACE
+            TORCH_CUDA_USE_NVTX3
+        )
+        target_link_libraries(CUDA::nvToolsExt INTERFACE CUDA::nvtx3)
+    endif()
+else()
+    message(STATUS "PyTorch NVTX headers workaround: No")
+endif()
+FIND_PACKAGE(Torch REQUIRED)
+
 # Create the library.
 
 ADD_LIBRARY(${SHARED_NN_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_INCLUDE_FILES})
@@ -139,12 +160,11 @@ IF(NN_BUILD_OPENCL_LIB)
     ADD_SUBDIRECTORY(platforms/opencl)
 ENDIF(NN_BUILD_OPENCL_LIB)
 
-FIND_PACKAGE(CUDA QUIET)
-IF(CUDA_FOUND)
+IF(CUDAToolkit_FOUND)
     SET(NN_BUILD_CUDA_LIB ON CACHE BOOL "Build implementation for CUDA")
-ELSE(CUDA_FOUND)
+ELSE(CUDAToolkit_FOUND)
     SET(NN_BUILD_CUDA_LIB OFF CACHE BOOL "Build implementation for CUDA")
-ENDIF(CUDA_FOUND)
+ENDIF(CUDAToolkit_FOUND)
 IF(NN_BUILD_CUDA_LIB)
     ADD_SUBDIRECTORY(platforms/cuda)
 ENDIF(NN_BUILD_CUDA_LIB)

devtools/conda-envs/build-windows-latest.yml

@@ -0,0 +1,15 @@
+name: build
+channels:
+- conda-forge
+dependencies:
+- jom
+- cmake
+- ccache
+- m2-coreutils
+- python
+- cython
+- swig
+- openmm >=8.2
+- pytorch-gpu @PYTORCH_VERSION@
+- torchani
+- pytest

platforms/cuda/CMakeLists.txt

@@ -58,14 +58,7 @@ ADD_CUSTOM_COMMAND(OUTPUT ${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H}
 SET_SOURCE_FILES_PROPERTIES(${CUDA_KERNELS_CPP} ${CUDA_KERNELS_H} PROPERTIES GENERATED TRUE)
 ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_INCLUDE_FILES})
 
-TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${CUDA_LIBRARIES})
-IF(WIN32)
-    FIND_LIBRARY(CUDA_DRIVER_LIBRARY cuda HINTS ${CUDA_DRIVER_LIBRARY_PATH})
-    IF(NOT CUDA_DRIVER_LIBRARY)
-        MESSAGE(FATAL_ERROR "Could not find CUDA driver library")
-    ENDIF()
-    TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${CUDA_DRIVER_LIBRARY})
-ENDIF(WIN32)
+TARGET_LINK_LIBRARIES(${SHARED_TARGET} CUDA::cuda_driver)
 TARGET_LINK_LIBRARIES(${SHARED_TARGET} OpenMM)
 TARGET_LINK_LIBRARIES(${SHARED_TARGET} OpenMMCUDA)
 TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${NN_LIBRARY_NAME})