Add energy derivatives to README (#145) #85
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| name: self-hosted-gpu-test | |
| on: | |
| push: | |
| branches: | |
| - master | |
| workflow_dispatch: | |
| schedule: | |
| # weekly tests | |
| - cron: "0 0 * * SUN" | |
| jobs: | |
| start-runner: | |
| name: Start self-hosted EC2 runner | |
| runs-on: ubuntu-latest | |
| outputs: | |
| label: ${{ steps.start-ec2-runner.outputs.label }} | |
| ec2-instance-id: ${{ steps.start-ec2-runner.outputs.ec2-instance-id }} | |
| steps: | |
| - name: Configure AWS credentials | |
| uses: aws-actions/configure-aws-credentials@v1 | |
| with: | |
| aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }} | |
| aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }} | |
| aws-region: ${{ secrets.AWS_REGION }} | |
| - name: Try to start EC2 runner | |
| id: start-ec2-runner | |
| uses: machulav/ec2-github-runner@main | |
| with: | |
| mode: start | |
| github-token: ${{ secrets.GH_PERSONAL_ACCESS_TOKEN }} | |
| ec2-image-id: ami-04d16a12bbc76ff0b | |
| ec2-instance-type: g4dn.xlarge | |
| subnet-id: subnet-0dee8543e12afe0cd # us-east-1a | |
| security-group-id: sg-0f9809618550edb98 | |
| # iam-role-name: self-hosted-runner # optional, requires additional permissions | |
| aws-resource-tags: > # optional, requires additional permissions | |
| [ | |
| {"Key": "Name", "Value": "ec2-github-runner"}, | |
| {"Key": "GitHubRepository", "Value": "${{ github.repository }}"} | |
| ] | |
| do-the-job: | |
| name: Do the job on the runner | |
| needs: start-runner # required to start the main job when the runner is ready | |
| runs-on: ${{ needs.start-runner.outputs.label }} # run the job on the newly created runner | |
| timeout-minutes: 120 # 2 hrs | |
| env: | |
| HOME: /home/ec2-user | |
| os: ubuntu-22.04 | |
| cuda-version: "11.7" | |
| gcc-version: "10.3.*" | |
| nvcc-version: "11.7" | |
| python-version: "3.10" | |
| pytorch-version: "1.12.*" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: "Update the conda enviroment file" | |
| uses: cschleiden/replace-tokens@v1 | |
| with: | |
| tokenPrefix: '@' | |
| tokenSuffix: '@' | |
| files: devtools/conda-envs/build-${{ env.os }}.yml | |
| env: | |
| CUDATOOLKIT_VERSION: ${{ env.cuda-version }} | |
| GCC_VERSION: ${{ env.gcc-version }} | |
| NVCC_VERSION: ${{ env.nvcc-version }} | |
| PYTORCH_VERSION: ${{ env.pytorch-version }} | |
| - uses: mamba-org/provision-with-micromamba@main | |
| name: "Install dependencies with MicroMamba" | |
| with: | |
| environment-file: devtools/conda-envs/build-${{ env.os }}.yml | |
| extra-specs: | | |
| python==${{ env.python-version }} | |
| pytest-xdist | |
| - name: "List conda packages" | |
| shell: bash -l {0} | |
| run: | | |
| micromamba list | |
| micromamba info | |
| - name: "Configure" | |
| shell: bash -l {0} | |
| run: | | |
| mkdir build | |
| cd build | |
| SHLIB_EXT=".so" | |
| cmake .. \ | |
| -DCMAKE_BUILD_TYPE=Release \ | |
| -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \ | |
| -DOPENMM_DIR=${CONDA_PREFIX} \ | |
| -DTorch_DIR=${CONDA_PREFIX}/lib/python${{ env.python-version }}/site-packages/torch/share/cmake/Torch \ | |
| -DNN_BUILD_OPENCL_LIB=ON \ | |
| -DOPENCL_INCLUDE_DIR=${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="${CONDA_PREFIX}/lib/python${{ env.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${{ env.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}" | |
| cd build | |
| ctest --output-on-failure | |
| - name: "Run Python test" | |
| shell: bash -l {0} | |
| run: | | |
| export LD_LIBRARY_PATH="${CONDA_PREFIX}/lib/python${{ env.python-version }}/site-packages/torch/lib:${LD_LIBRARY_PATH}" | |
| cd python/tests | |
| pytest -n auto --verbose Test* | |
| stop-runner: | |
| name: Stop self-hosted EC2 runner | |
| needs: | |
| - start-runner # required to get output from the start-runner job | |
| - do-the-job # required to wait when the main job is done | |
| runs-on: ubuntu-latest | |
| if: ${{ always() }} # required to stop the runner even if the error happened in the previous jobs | |
| steps: | |
| - name: Configure AWS credentials | |
| uses: aws-actions/configure-aws-credentials@v1 | |
| with: | |
| aws-access-key-id: ${{ secrets.AWS_ACCESS_KEY_ID }} | |
| aws-secret-access-key: ${{ secrets.AWS_SECRET_ACCESS_KEY }} | |
| aws-region: ${{ secrets.AWS_REGION }} | |
| - name: Stop EC2 runner | |
| uses: machulav/ec2-github-runner@main | |
| with: | |
| mode: stop | |
| github-token: ${{ secrets.GH_PERSONAL_ACCESS_TOKEN }} | |
| label: ${{ needs.start-runner.outputs.label }} | |
| ec2-instance-id: ${{ needs.start-runner.outputs.ec2-instance-id }} |