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/[email protected].10
+ - name: Install CUDA Toolkit 
+ uses: Jimver/[email protected].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()