openfe/.github/workflows/gen-lock-file.yaml at 248cbba88a57486123eb9663793eeacf90142694 · OpenFreeEnergy/openfe · GitHub

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name: Create OpenFE Conda-Lock File

on:
  workflow_dispatch:

defaults:
  run:
    shell: bash -leo pipefail {0}

jobs:
  create-conda-lock-file-and-test-linux:
    runs-on: ubuntu-latest

    steps:
    - name: Install conda-lock with Micromamba
      uses: mamba-org/setup-micromamba@v2
      with:
        environment-name: conda-lock
        create-args: >-
          conda-lock

    # This saves me some time since we only need the latest tag
    - name: Get latest tag
      id: latest-version
      env:
        GH_TOKEN: ${{ secrets.GITHUB_TOKEN }}
        REPO: ${{ github.repository }}
      run: |
        LATEST_TAG=$(curl -s -H "Authorization: token $GH_TOKEN" \
          https://api.github.com/repos/$REPO/tags \
          | jq -r '.[0].name')
        VERSION=${LATEST_TAG:1}
        echo $VERSION
        echo "VERSION=$VERSION" >> $GITHUB_OUTPUT

    - name: Print Latest Version
      run: echo ${{ steps.latest-version.outputs.VERSION }}

    - name: Create environment file to lock
      run: |
        cat > environment-to-lock.yaml << 'EOF'
        name: openfe_env
        channels:
          - conda-forge
        platforms:
          - linux-64
          - osx-arm64
        dependencies:
          - openfe==${{ steps.latest-version.outputs.VERSION }}
          - python=3.10
        EOF

    - name: Generate lock files
      run: |
        conda lock --with-cuda 11.8 -f environment-to-lock.yaml --lockfile openfe-conda-lock.yml
        cp openfe-conda-lock.yml openfe-${{ steps.latest-version.outputs.VERSION }}-conda-lock.yml

    - name: Test lock file (linux)
      run: |
        conda-lock install -p /home/runner/micromamba/envs/lf-test openfe-conda-lock.yml
        micromamba activate /home/runner/micromamba/envs/lf-test
        openfe test

    - name: Upload file as artifact
      uses: actions/upload-artifact@v4
      with:
        name: conda-lock-files
        path: "*conda-lock.yml"

  test-osx-lock-file:
    needs: create-conda-lock-file-and-test-linux
    runs-on: macos-latest
    steps:
    - name: Download artifact
      uses: actions/download-artifact@v4
      with:
        name: conda-lock-files

    - name: Install conda-lock with Micromamba
      uses: mamba-org/setup-micromamba@v2
      with:
        environment-name: conda-lock
        create-args: >-
          conda-lock

    - name: Test lock file (osx)
      run: |
        conda-lock install -p /Users/runner/micromamba/envs/lf-test openfe-conda-lock.yml
        micromamba activate /Users/runner/micromamba/envs/lf-test
        openfe test

    - name: Upload lock files to release
      uses: svenstaro/upload-release-action@v2
      if: startsWith(github.ref, 'refs/tags/')
      with:
        repo_token: ${{ secrets.GITHUB_TOKEN }}
        file: "*conda-lock.yml"
        tag: ${{ github.ref }}
        overwrite: true
        file_glob: true