Conditionally set C++17 for latest pytorch versions

.github/workflows/CI.yml

@@ -23,32 +23,33 @@ jobs:
       matrix:
         include:
           # Oldest supported versions
-          # NOTE: renable CUDA 10.2 when it supported by NNPOps (https://github.com/conda-forge/nnpops-feedstock/pull/8)
           - name: Linux (CUDA 11.0, Python 3.7, PyTorch 1.11)
             os: ubuntu-22.04
             cuda-version: "11.0.3"
             gcc-version: "8.5.*"
             nvcc-version: "11.0"
             python-version: "3.7"
             pytorch-version: "1.11.*"
+            envfile: build-ubuntu-22.04
 
           # Latest supported versions
-          - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0)
+          - name: Linux (CUDA 12.0, Python 3.11, PyTorch 2.1.2)
             os: ubuntu-22.04
-            cuda-version: "11.8.0"
-            gcc-version: "10.3.*"
-            nvcc-version: "11.8"
-            python-version: "3.10"
-            pytorch-version: "2.0.*"
-
+            cuda-version: "12.0"
+            gcc-version: "12.3.*"
+            nvcc-version: ""
+            python-version: "3.11"
+            pytorch-version: "2.1.2"
+            envfile: build-cuda12
+
           - name: MacOS (Python 3.9, PyTorch 1.9)
             os: macos-11
             cuda-version: ""
             gcc-version: ""
             nvcc-version: ""
             python-version: "3.9"
             pytorch-version: "1.9.*" # Some test fails with 1.10
-
+            envfile: build-macos-11
 
     steps:
       - name: "Check out"
@@ -59,7 +60,7 @@ jobs:
         with:
           cuda: ${{ matrix.cuda-version }}
           linux-local-args: '["--toolkit", "--override"]'
-        if: startsWith(matrix.os, 'ubuntu')
+        if: startsWith(matrix.cuda-version, '11')
 
       - name: "Install SDK on MacOS (if needed)"
         run: source devtools/scripts/install_macos_sdk.sh
@@ -70,23 +71,50 @@ jobs:
         with:
           tokenPrefix: '@'
           tokenSuffix: '@'
-          files: devtools/conda-envs/build-${{ matrix.os }}.yml
+          files: devtools/conda-envs/${{ matrix.envfile }}.yml
         env:
           CUDATOOLKIT_VERSION: ${{ matrix.cuda-version }}
           GCC_VERSION: ${{ matrix.gcc-version }}
           NVCC_VERSION: ${{ matrix.nvcc-version }}
           PYTORCH_VERSION: ${{ matrix.pytorch-version }}
 
-      - uses: conda-incubator/setup-miniconda@v2
+      - name: Print env file
+        run: cat devtools/conda-envs/${{ matrix.envfile }}.yml
+
+      - name: Manage disk space
+        if: matrix.os == 'ubuntu'
+        run: |
+          sudo mkdir -p /opt/empty_dir || true
+          for d in \
+                   /opt/ghc \
+                   /opt/hostedtoolcache \
+                   /usr/lib/jvm \
+                   /usr/local/.ghcup \
+                   /usr/local/lib/android \
+                   /usr/local/share/powershell \
+                   /usr/share/dotnet \
+                   /usr/share/swift \
+                   ; do
+            sudo rsync --stats -a --delete /opt/empty_dir/ $d || true
+          done
+          sudo apt-get purge -y -f firefox \
+                                   google-chrome-stable \
+                                   microsoft-edge-stable
+          sudo apt-get autoremove -y >& /dev/null
+          sudo apt-get autoclean -y >& /dev/null
+          sudo docker image prune --all --force
+          df -h
+
+      - uses: conda-incubator/setup-miniconda@v3
         name: "Install dependencies with Mamba"
         with:
           activate-environment: build
-          environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml
+          environment-file: devtools/conda-envs/${{ matrix.envfile }}.yml
           miniforge-variant: Mambaforge
           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 }}
+          CONDA_OVERRIDE_CUDA: ${{ matrix.cuda-version }}
 
       - name: "List conda packages"
         shell: bash -l {0}

CMakeLists.txt

@@ -2,7 +2,7 @@
 # OpenMM PyTorch Plugin
 #----------------------------------------------------
 
-CMAKE_MINIMUM_REQUIRED(VERSION 3.5)
+CMAKE_MINIMUM_REQUIRED(VERSION 3.7)
 
 # 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")
@@ -14,8 +14,15 @@ 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 14)
+# 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)
+    message(STATUS "Setting C++ standard to C++17")
+else()
+    set(CMAKE_CXX_STANDARD 14)
+    message(STATUS "Setting C++ standard to C++14")
+endif()
 
 # Set flags for linking on mac
 IF(APPLE)

devtools/conda-envs/build-cuda12.yml

@@ -0,0 +1,27 @@
+name: build
+channels:
+  - conda-forge
+dependencies:
+  - cmake
+  - cuda-version @CUDATOOLKIT_VERSION@
+  - cuda-libraries-dev
+  - cuda-nvcc
+  - cuda-driver-dev
+  - cuda-nvtx-dev
+  - cuda-nvrtc-dev
+  - gxx @GCC_VERSION@
+  - make
+  - nnpops
+  - ocl-icd
+  - openmm >=7.7
+  - pip
+  - pocl
+  - pytest
+  - python
+  - pytorch-gpu @PYTORCH_VERSION@
+  - swig
+  - sysroot_linux-64 2.17
+  - torchani
+  # Required by python<3.8
+  # xref: https://github.com/conda-forge/linux-sysroot-feedstock/issues/52
+  - libxcrypt

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

@@ -18,3 +18,6 @@ dependencies:
   - swig
   - sysroot_linux-64 2.17
   - torchani
+  # Required by python<3.8
+  # xref: https://github.com/conda-forge/linux-sysroot-feedstock/issues/52
+  - libxcrypt

python/CMakeLists.txt

@@ -23,6 +23,7 @@ add_custom_command(
 add_custom_target(PythonInstall DEPENDS "${WRAP_FILE}"  "${CMAKE_CURRENT_SOURCE_DIR}/setup.py")
 set(NN_PLUGIN_HEADER_DIR "${CMAKE_SOURCE_DIR}/openmmapi/include")
 set(NN_PLUGIN_LIBRARY_DIR "${CMAKE_BINARY_DIR}")
+set(EXTENSION_CXX_STANDARD "${CMAKE_CXX_STANDARD}")
 configure_file(${CMAKE_CURRENT_SOURCE_DIR}/setup.py ${CMAKE_CURRENT_BINARY_DIR}/setup.py)
 add_custom_command(TARGET PythonInstall
     COMMAND "${PYTHON_EXECUTABLE}" -m pip install .

python/setup.py

@@ -6,10 +6,11 @@
 torch_include_dirs = '@TORCH_INCLUDE_DIRS@'.split(';')
 nn_plugin_header_dir = '@NN_PLUGIN_HEADER_DIR@'
 nn_plugin_library_dir = '@NN_PLUGIN_LIBRARY_DIR@'
+cpp_std = '@EXTENSION_CXX_STANDARD@'
 torch_dir, _ = os.path.split('@TORCH_LIBRARY@')
 
 # setup extra compile and link arguments on Mac
-extra_compile_args = ['-std=c++14']
+extra_compile_args = ['-std=c++' + cpp_std]
 extra_link_args = []
 
 if platform.system() == 'Darwin':