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CI #1759

Workflow file for this run

name: CI
on:
push:
branches:
- "master"
pull_request:
branches:
- "master"
schedule:
# Nightly tests run on master by default:
# Scheduled workflows run on the latest commit on the default or base branch.
# (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
- cron: "0 0 * * *"
jobs:
unix:
runs-on: ${{ matrix.os }}
name: ${{ matrix.name }}
strategy:
fail-fast: false
matrix:
include:
- name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.1)
os: ubuntu-22.04
cuda-version: "11.8.0"
gcc-version: "10.3.*"
nvcc-version: "11.8"
python-version: "3.10"
pytorch-version: "2.1.*"
- name: MacOS (Python 3.11, PyTorch 2.4)
os: macos-latest
cuda-version: ""
gcc-version: ""
nvcc-version: ""
python-version: "3.11"
pytorch-version: "2.4.*"
steps:
- name: "Check out"
uses: actions/checkout@v2
- name: "Install CUDA Toolkit on Linux (if needed)"
uses: Jimver/cuda-toolkit@v0.2.15
with:
cuda: ${{ matrix.cuda-version }}
linux-local-args: '["--toolkit", "--override"]'
if: startsWith(matrix.os, 'ubuntu')
- name: Manage disk space
if: startsWith(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/ $d || true
done
sudo apt-get purge -y -f firefox \
google-chrome-stable \
microsoft-edge-stable
sudo apt-get autoremove -y >& /dev/null
sudo apt-get autoclean -y >& /dev/null
sudo docker image prune --all --force
df -h
- name: "Install SDK on MacOS (if needed)"
run: source devtools/scripts/install_macos_sdk.sh
if: startsWith(matrix.os, 'macos')
- name: "Update the conda enviroment file"
uses: cschleiden/replace-tokens@v1
with:
tokenPrefix: '@'
tokenSuffix: '@'
files: devtools/conda-envs/build-${{ matrix.os }}.yml
env:
CUDATOOLKIT_VERSION: ${{ matrix.cuda-version }}
GCC_VERSION: ${{ matrix.gcc-version }}
NVCC_VERSION: ${{ matrix.nvcc-version }}
PYTORCH_VERSION: ${{ matrix.pytorch-version }}
- uses: conda-incubator/setup-miniconda@v2
name: "Install dependencies with Mamba"
with:
activate-environment: build
environment-file: devtools/conda-envs/build-${{ matrix.os }}.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 }}
- name: "List conda packages"
shell: bash -l {0}
run: conda list
- name: "Configure"
shell: bash -l {0}
run: |
mkdir build
cd build
SHLIB_EXT=".so"
if [[ ${{ matrix.os }} == macos-* ]]; then
SHLIB_EXT=".dylib"
fi
cmake .. \
-DCMAKE_BUILD_TYPE=Release \
-DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \
-DOPENMM_DIR=${CONDA_PREFIX} \
-DTorch_DIR=${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/share/cmake/Torch \
-DNN_BUILD_OPENCL_LIB=ON \
-DOPENCL_INCLUDE_DIR=${CONDA_PREFIX}/include \
-DOPENCL_LIBRARY=${CONDA_PREFIX}/lib/libOpenCL${SHLIB_EXT}
- name: "Build"
shell: bash -l {0}
run: |
cd build
make -j2 install
make -j2 PythonInstall
- name: "List plugins"
shell: bash -l {0}
run: |
export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}"
python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')"
- name: "Run C++ test"
shell: bash -l {0}
run: |
export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ matrix.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}"
cd build
ctest --output-on-failure --exclude-regex "TestCuda|TestOpenCL"
- 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}"
cd python/tests
pytest --verbose Test*