Add release notes for v0.5.2 #27
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: GPU-enabled CI | |
| on: | |
| workflow_dispatch: | |
| pull_request: | |
| branches: | |
| - "main" | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| start-aws-runner: | |
| runs-on: ubuntu-latest | |
| permissions: | |
| id-token: write | |
| contents: read | |
| outputs: | |
| mapping: ${{ steps.aws-start.outputs.mapping }} | |
| steps: | |
| - name: Configure AWS credentials | |
| uses: aws-actions/configure-aws-credentials@v4 | |
| with: | |
| role-to-assume: arn:aws:iam::649715411074:role/gh-actions-runner-role | |
| aws-region: us-east-1 | |
| - name: Create cloud runner | |
| id: aws-start | |
| uses: omsf-eco-infra/[email protected] | |
| with: | |
| provider: "aws" | |
| action: "start" | |
| aws_image_id: ami-0d5079d9be06933e5 | |
| aws_instance_type: g4dn.xlarge | |
| # IAM default might be 5 GB? | |
| aws_root_device_size: 125 | |
| aws_region_name: us-east-1 | |
| aws_home_dir: /home/ubuntu | |
| env: | |
| GH_PAT: ${{ secrets.GH_PAT }} | |
| self-hosted-test: | |
| runs-on: self-hosted | |
| needs: | |
| - start-aws-runner | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Print disk usage | |
| run: "df -h" | |
| - name: Print Docker details | |
| run: "docker version || true" | |
| - name: Setup Conda Environment | |
| uses: mamba-org/setup-micromamba@v2 | |
| with: | |
| environment-file: devtools/conda-envs/test_cuda_env.yaml | |
| - name: Install Package | |
| run: python -m pip install . --no-deps | |
| - name: Double-check local installation | |
| run: python -c "from openff.nagl import __version__; print(__version__)" | |
| - name: Check that PyTorch can see CUDA | |
| run: python -c "import torch; assert torch.cuda.is_available()" | |
| - name: Check we can see DGL | |
| run: python -c "import dgl; print(dgl.__version__)" | |
| - name: Run tests | |
| run: python -m pytest -n 4 -v --cov=openff/nagl --cov-config=pyproject.toml --cov-append --cov-report=xml --color=yes openff/nagl/ | |
| stop-aws-runner: | |
| runs-on: ubuntu-latest | |
| permissions: | |
| id-token: write | |
| contents: read | |
| needs: | |
| - start-aws-runner | |
| - self-hosted-test | |
| if: ${{ always() }} | |
| steps: | |
| - name: Configure AWS credentials | |
| uses: aws-actions/configure-aws-credentials@v4 | |
| with: | |
| role-to-assume: arn:aws:iam::649715411074:role/gh-actions-runner-role | |
| aws-region: us-east-1 | |
| - name: Stop instances | |
| uses: omsf-eco-infra/[email protected] | |
| with: | |
| provider: "aws" | |
| action: "stop" | |
| instance_mapping: ${{ needs.start-aws-runner.outputs.mapping }} | |
| aws_region_name: us-east-1 | |
| env: | |
| GH_PAT: ${{ secrets.GH_PAT }} |