Set c++17 standard in CMake for recent torch/cuda versions

.github/workflows/ci-cuda12.yml

@@ -0,0 +1,84 @@
+name: CI-CUDA12
+
+on:
+  push:
+    branches: [ master ]
+  pull_request:
+    branches: [ master ]
+  schedule:
+    # Run every Sunday at midnight
+    - cron:  '0 0 * * 0'
+
+defaults:
+  run:
+    shell: bash -l {0}
+
+jobs:
+  build:
+    name: ${{ matrix.name }}
+    runs-on: ubuntu-latest
+    strategy:
+      fail-fast: false
+      matrix:
+        include:
+          # Latest supported versions (with CUDA)
+          - name: Linux (CUDA 12, Python 3.11, PyTorch 2.1)
+            cuda: "12"
+            gcc: "11.*"
+            python: "3.11.*"
+            torchani: "2.2.*"
+            pytorch: "2.1.*"
+
+    steps:
+    - name: Check out
+      uses: actions/checkout@v2
+
+    - name: Install Miniconda
+      uses: conda-incubator/setup-miniconda@v2
+      with:
+        activate-environment: ""
+        auto-activate-base: true
+        miniforge-variant: Mambaforge
+
+    - name: Prepare dependencies (with CUDA)
+      run: |
+        sed -i -e "/cudatoolkit/c\  - cuda ${{ matrix.cuda }}" \
+               -e "/gxx_linux-64/c\  - gxx ${{ matrix.gcc }}" \
+               -e "/torchani/c\  - torchani ${{ matrix.torchani }}" \
+               -e "/nvcc_linux-64/d" \
+               -e "/python/c\  - python ${{ matrix.python }}" \
+               -e "/pytorch-gpu/c\  - pytorch-gpu ${{ matrix.pytorch }}" \
+               environment.yml
+        echo "  - cuda-nvtx-dev" >> environment.yml
+    - name: Show dependency file
+      run: cat environment.yml
+
+    - name: Install dependencies
+      run: mamba env create -n nnpops -f environment.yml
+      env:
+        # Needed to install pytorch-gpu on a machine without a GPU
+        CONDA_OVERRIDE_CUDA: ${{ matrix.cuda }}
+    - name: List conda environment
+      run: |
+        conda activate nnpops
+        conda list
+
+    - name: Configure, compile, and install
+      # CUDA_INC_PATH is required because conda-forge installs CUDA headers to a non standard place
+      # TORCH_CUDA_ARCH_LIST is set to avoid torch setting an invalid one automatically
+      run: |
+        conda activate nnpops
+        mkdir build && cd build
+        CUDA_INC_PATH=$CONDA_PREFIX/$targetsDir/include cmake .. \
+              -DENABLE_CUDA=${{ matrix.enable_cuda }} \
+              -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \
+              -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX \
+              -DTORCH_CUDA_ARCH_LIST=8.9
+        make install
+
+    - name: Test
+      run: |
+        conda activate nnpops
+        cd build
+        ctest --verbose --exclude-regex TestCuda
+

.github/workflows/ci.yml

@@ -42,33 +42,23 @@ jobs:
             torchani: "2.2.*"
             pytorch: "1.12.*"
 
-          # Latest supported versions (with CUDA)
-          - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0)
-            enable_cuda: true
-            cuda: "11.8.0"
-            gcc: "10.3.*"
-            nvcc: "11.8"
-            python: "3.10.*"
-            torchani: "2.2.*"
-            pytorch: "2.0.*"
-
           # Latest supported versions (without CUDA)
-          - name: Linux (no CUDA, Python 3.10, PyTorch 2.0)
+          - name: Linux (no CUDA, Python 3.11, PyTorch 2.1)
             enable_cuda: false
-            gcc: "10.3.*"
-            python: "3.10.*"
-            pytorch: "2.0.*"
+            gcc: "11.*"
+            python: "3.11.*"
+            pytorch: "2.1.*"
             torchani: "2.2.*"
 
     steps:
     - name: Check out
       uses: actions/checkout@v2
 
-    - name: Install CUDA Toolkit
-      uses: Jimver/cuda-toolkit@v0.2.10
+    - name: Install CUDA Toolkit      
+      uses: Jimver/cuda-toolkit@v0.2.11
       with:
         cuda: ${{ matrix.cuda }}
-        linux-local-args: '["--toolkit", "--override"]' 
+        linux-local-args: '["--toolkit", "--override"]'
       if: ${{ matrix.enable_cuda }}
 
     - name: Install Miniconda

CMakeLists.txt

@@ -11,6 +11,22 @@ endif(ENABLE_CUDA)
 # Find dependencies
 find_package(Python3 REQUIRED COMPONENTS Interpreter Development)
 find_package(Torch REQUIRED)
+# Specify the C++ version we are building for. Latest pytorch versions require C++17
+message(STATUS "Found Torch: ${Torch_VERSION}")
+if(${Torch_VERSION} VERSION_GREATER_EQUAL "2.1.0")
+    set(CMAKE_CXX_STANDARD 17)
+    if(ENABLE_CUDA)
+      set(CMAKE_CUDA_STANDARD 17)
+    endif(ENABLE_CUDA)
+    message(STATUS "Setting C++ standard to C++17")
+else()
+    set(CMAKE_CXX_STANDARD 14)
+    if(ENABLE_CUDA)
+      set(CMAKE_CUDA_STANDARD 14)
+    endif(ENABLE_CUDA)
+    message(STATUS "Setting C++ standard to C++14")
+endif()
+
 enable_testing()
 
 # Source files of the library
@@ -32,12 +48,11 @@ set(SRC_FILES src/ani/CpuANISymmetryFunctions.cpp
 # Build the library
 set(LIBRARY ${NAME}PyTorch)
 add_library(${LIBRARY} SHARED ${SRC_FILES})
-set_property(TARGET ${LIBRARY} PROPERTY CXX_STANDARD 14)
+
 target_include_directories(${LIBRARY} PRIVATE ${Python3_INCLUDE_DIRS}
                                               src/ani src/pytorch src/schnet)
 target_link_libraries(${LIBRARY} ${TORCH_LIBRARIES} ${Python3_LIBRARIES})
 if(ENABLE_CUDA)
-    set_property(TARGET ${LIBRARY} PROPERTY CUDA_STANDARD 14)
     target_compile_definitions(${LIBRARY} PRIVATE ENABLE_CUDA)
 endif(ENABLE_CUDA)
 
@@ -51,10 +66,6 @@ endif(ENABLE_CUDA)
 foreach(TEST_PATH ${TEST_PATHS})
     cmake_path(GET TEST_PATH STEM TEST_NAME)
     add_executable(${TEST_NAME} ${TEST_PATH})
-    set_property(TARGET ${TEST_NAME} PROPERTY CXX_STANDARD 14)
-    if(ENABLE_CUDA)
-        set_property(TARGET ${TEST_NAME} PROPERTY CUDA_STANDARD 14)
-    endif(ENABLE_CUDA)
     target_link_libraries(${TEST_NAME} ${LIBRARY})
     add_test(${TEST_NAME} ${TEST_NAME})
 endforeach()