self-hosted-gpu-test.yml

name: self-hosted-gpu-test
on:
  push:
    branches:
      - main
      - "0.10.x"
  workflow_dispatch:
  schedule:
    # nightly tests
    - cron: "0 0 * * *"
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: 1200 # 20 hrs
    env:
      TEST_MODE: GPU
      OPENMM: 8.0
      OE_LICENSE: ${{ github.workspace }}/oe_license.txt
      HOME: /home/ec2-user

    defaults:
      run:
        shell: bash -l {0}
    steps:
      - name: setup env
        run: |
          echo $HOME
          export HOME=/home/ec2-user
          echo $HOME

      - uses: actions/checkout@v3
      - uses: mamba-org/provision-with-micromamba@main
        with:
          environment-file: devtools/conda-envs/test_env.yaml
          channels: conda-forge,openeye
          extra-specs: |
            python==3.9
            openmm>=8.0
            cudatoolkit==11.7
            pymbar<4
      
      - name: Additional info about the build
        run: |
          uname -a
          df -h
          ulimit -a
          micromamba info
          micromamba list
          python -c "import openmm; print(openmm.Platform.getPluginLoadFailures())"
          python -m openmm.testInstallation

      - name: Install package
        run: |
          python -m pip install --no-deps -v .

      - name: Environment Information
        run: |
          micromamba info
          micromamba list

      - name: Decrypt OpenEye license
        env:
          OE_LICENSE_TEXT: ${{ secrets.OE_LICENSE }}
        run: |
          echo "${OE_LICENSE_TEXT}" > ${OE_LICENSE}
          python -c "import openeye; assert openeye.oechem.OEChemIsLicensed(), 'OpenEye license checks failed!'"

      - name: Test the package
        run: |
          export TRAVIS=true
          micromamba list
          pytest -v --cov-report xml --cov=perses --durations=0 -a "not advanced" -m "gpu_ci or gpu_needed" perses/tests

      - name: Codecov
        if: ${{ github.repository == 'choderalab/perses'
                && github.event != 'schedule' }}
        uses: codecov/codecov-action@v3
        with:
          file: ./coverage.xml
          fail_ci_if_error: false

  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 }}