CI build for HIP

.github/workflows/CI.yml

@@ -23,30 +23,35 @@ jobs:
       matrix:
         include:
           - name: Linux (CUDA 13.0, Python 3.14, PyTorch 2.12)
-            os: ubuntu-22.04
+            os: ubuntu-24.04
+            env: ubuntu-24.04
             cuda-version: "13.0"
             gcc-version: "10.3.*"
             nvcc-version: "13.0"
             python-version: "3.14"
             pytorch-version: "2.12.*"
             opencl: true
 
-          - name: MacOS ARM (Python 3.11, PyTorch 2.4)
-            os: macos-latest
+          - name: Linux (HIP, Python 3.14, PyTorch 2.12)
+            os: ubuntu-24.04
+            env: ubuntu-24.04-hip
             cuda-version: ""
-            gcc-version: ""
+            hip-version: "7"
+            gcc-version: "10.3.*"
             nvcc-version: ""
-            python-version: "3.11"
-            pytorch-version: "2.4.*"
+            python-version: "3.14"
+            pytorch-version: "2.12.*"
             opencl: false
 
-          - name: MacOS Intel (Python 3.13, PyTorch 2.5)
-            os: macos-15-intel
+          - name: MacOS ARM (Python 3.11, PyTorch 2.4)
+            os: macos-latest
+            env: macos-latest
             cuda-version: ""
+            hip-version: ""
             gcc-version: ""
             nvcc-version: ""
-            python-version: "3.13"
-            pytorch-version: "2.5.*"
+            python-version: "3.11"
+            pytorch-version: "2.4.*"
             opencl: false
 
 
@@ -60,7 +65,7 @@ jobs:
         with:
           cuda: ${{ matrix.cuda-version }}.0
           linux-local-args: '["--toolkit", "--override"]'
-        if: startsWith(matrix.os, 'ubuntu')
+        if: matrix.cuda-version != ''
 
       - name: "Install OpenCL on Ubuntu (if needed)"
         if: matrix.opencl == true
@@ -70,6 +75,14 @@ jobs:
         if: startsWith(matrix.os, 'ubuntu')
         uses: jlumbroso/free-disk-space@main
 
+      - name: "Install HIP 7 on Linux (if needed)"
+        if: matrix.hip-version == '7'
+        run: |
+          wget https://repo.radeon.com/amdgpu-install/7.2.4/ubuntu/noble/amdgpu-install_7.2.4.70204-1_all.deb
+          sudo apt install ./amdgpu-install_7.2.4.70204-1_all.deb
+          sudo apt update
+          sudo apt install rocm
+
       - name: "Install SDK on MacOS (if needed)"
         run: source devtools/scripts/install_macos_sdk.sh
         if: startsWith(matrix.os, 'macos')
@@ -79,7 +92,7 @@ jobs:
         with:
           tokenPrefix: '@'
           tokenSuffix: '@'
-          files: devtools/conda-envs/build-${{ matrix.os }}.yml
+          files: devtools/conda-envs/build-${{ matrix.env }}.yml
         env:
           CUDATOOLKIT_VERSION: ${{ matrix.cuda-version }}
           GCC_VERSION: ${{ matrix.gcc-version }}
@@ -90,7 +103,7 @@ jobs:
         name: "Install dependencies with Mamba"
         with:
           activate-environment: build
-          environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml
+          environment-file: devtools/conda-envs/build-${{ matrix.env }}.yml
           miniforge-variant: Miniforge3
           use-mamba: true
           python-version: ${{ matrix.python-version }}
@@ -107,17 +120,20 @@ jobs:
         run: |
           mkdir build
           cd build
-
           SHLIB_EXT=".so"
           if [[ ${{ matrix.os }} == macos-* ]]; then
             SHLIB_EXT=".dylib"
           fi
-
+          if [[ ${{ matrix.env }} == *hip ]]; then
+            export PYTORCH_ROCM_ARCH=gfx1201
+            export CXX=hipcc
+          fi
+          export SITE_PACKAGES=$(python -c 'import site; print(site.getsitepackages()[0])')
           cmake .. \
             -DCMAKE_BUILD_TYPE=Release \
-            -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \
-            -DOPENMM_DIR=${CONDA_PREFIX} \
-            -DTorch_DIR=${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/share/cmake/Torch \
+            -DCMAKE_INSTALL_PREFIX=${SITE_PACKAGES}/OpenMM.libs \
+            -DOPENMM_DIR=${SITE_PACKAGES}/OpenMM.libs \
+            -DTorch_DIR=${SITE_PACKAGES}/torch/share/cmake/Torch \
             -DNN_BUILD_OPENCL_LIB=ON \
             -DCUDAToolkit_ROOT="${{steps.cuda-toolkit.outputs.CUDA_PATH}}" \
             -DCMAKE_CUDA_COMPILER="${{steps.cuda-toolkit.outputs.CUDA_PATH}}/bin/nvcc"
@@ -132,23 +148,26 @@ jobs:
       - name: "List plugins"
         shell: bash -l {0}
         run: |
-          export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}"
+          export SITE_PACKAGES=$(python -c 'import site; print(site.getsitepackages()[0])')
+          export LD_LIBRARY_PATH="${SITE_PACKAGES}/torch/lib:${SITE_PACKAGES}/OpenMM.libs/lib:${LD_LIBRARY_PATH}"
           python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
 
       - name: "Run C++ test"
         shell: bash -l {0}
         run: |
-          export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}"
+          export SITE_PACKAGES=$(python -c 'import site; print(site.getsitepackages()[0])')
+          export LD_LIBRARY_PATH="${SITE_PACKAGES}/torch/lib:${SITE_PACKAGES}/OpenMM.libs/lib:${LD_LIBRARY_PATH}"
           cd build
           if [[ ${{ matrix.opencl }} == true ]]; then
             source /opt/intel/oneapi/setvars.sh
           fi
-          ctest --output-on-failure --exclude-regex "TestCuda|TestOpenCL"
+          ctest --output-on-failure --exclude-regex "TestCuda|TestOpenCL|TestHip"
 
       - name: "Run Python test"
         shell: bash -l {0}
         run: |
-          export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}"
+          export SITE_PACKAGES=$(python -c 'import site; print(site.getsitepackages()[0])')
+          export LD_LIBRARY_PATH="${SITE_PACKAGES}/torch/lib:${SITE_PACKAGES}/OpenMM.libs/lib:${LD_LIBRARY_PATH}"
           cd python/tests
           if [[ ${{ matrix.opencl }} == true ]]; then
             source /opt/intel/oneapi/setvars.sh

CMakeLists.txt

@@ -5,7 +5,8 @@
 # The version number is set here and copied to anywhere it is needed.
 SET(OPENMM_TORCH_VERSION 1.5 CACHE STRING "The version of OpenMM-Torch that will be built." FORCE)
 
-CMAKE_MINIMUM_REQUIRED(VERSION 3.12)
+CMAKE_MINIMUM_REQUIRED(VERSION 3.31)
+PROJECT(OpenMM-Torch)
 
 # We need to know where OpenMM is installed so we can access the headers and libraries.
 SET(OPENMM_DIR "/usr/local/openmm" CACHE PATH "Where OpenMM is installed")
@@ -129,7 +130,7 @@ add_custom_target(CopyTestFiles ALL DEPENDS ${COPIED_TEST_FILES})
 ADD_SUBDIRECTORY(platforms/reference)
 
 SET(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${CMAKE_SOURCE_DIR}")
-FIND_PACKAGE(OpenCL QUIET)
+FIND_PACKAGE(OPENCL QUIET)
 IF(OPENCL_FOUND)
     SET(NN_BUILD_OPENCL_LIB ON CACHE BOOL "Build implementation for OpenCL")
 ELSE(OPENCL_FOUND)

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

@@ -5,9 +5,10 @@ dependencies:
   - cmake
   - compilers
   - make
-  - openmm >=8.2
   - pip
   - pytest
   - python
-  - pytorch-cpu @PYTORCH_VERSION@
   - swig
+  - pip:
+    - openmm >= 8.5
+    - torch == @PYTORCH_VERSION@

devtools/conda-envs/build-ubuntu-24.04-hip.yml

@@ -0,0 +1,17 @@
+name: build
+channels:
+  - conda-forge
+dependencies:
+  - cmake
+  - gxx_linux-64 @GCC_VERSION@
+  - make
+  - pip
+  - pytest
+  - python
+  - swig
+  - sysroot_linux-64 2.17
+  - libxcrypt
+  - pip:
+    - --extra-index-url https://download.pytorch.org/whl/rocm7.2
+    - openmm[hip7] >=8.5
+    - torch == @PYTORCH_VERSION@

devtools/conda-envs/build-ubuntu-22.04.yml → devtools/conda-envs/build-ubuntu-24.04.yml

@@ -3,17 +3,17 @@ channels:
   - conda-forge
 dependencies:
   - cmake
-  - cuda-version @CUDATOOLKIT_VERSION@
   - gxx_linux-64 @GCC_VERSION@
   - make
   - nnpops
   - ocl-icd
-  - openmm >=8.1
   - pip
   - pytest
   - python
-  - pytorch-gpu @PYTORCH_VERSION@
   - swig
   - sysroot_linux-64 2.17
   - torchani
   - libxcrypt
+  - pip:
+    - openmm[cuda13] >= 8.5
+    - torch == @PYTORCH_VERSION@

python/CMakeLists.txt

@@ -24,7 +24,7 @@ add_custom_target(PythonInstall DEPENDS "${WRAP_FILE}"  "${CMAKE_CURRENT_SOURCE_
 set(NN_PLUGIN_HEADER_DIR "${CMAKE_SOURCE_DIR}/openmmapi/include")
 set(NN_PLUGIN_LIBRARY_DIR "${CMAKE_BINARY_DIR}")
 configure_file(${CMAKE_CURRENT_SOURCE_DIR}/setup.py ${CMAKE_CURRENT_BINARY_DIR}/setup.py)
-add_custom_command(TARGET PythonInstall
+add_custom_command(TARGET PythonInstall POST_BUILD
     COMMAND "${PYTHON_EXECUTABLE}" -m pip install .
     WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}"
 )