Add unified FEP analysis using alchemlyb #117
Workflow file for this run
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| name: Pull-Request | |
| on: | |
| pull_request: | |
| branches: [devel, main] | |
| jobs: | |
| build: | |
| name: build (${{ matrix.python-version }}, ${{ matrix.platform.name }}) | |
| runs-on: ${{ matrix.platform.os }} | |
| strategy: | |
| max-parallel: 9 | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.9", "3.10", "3.11"] | |
| platform: | |
| - { name: "windows", os: "windows-latest", shell: "pwsh" } | |
| - { name: "linux", os: "ubuntu-latest", shell: "bash -l {0}" } | |
| - { name: "macos", os: "macos-latest", shell: "bash -l {0}" } | |
| exclude: | |
| # Exclude all but the latest Python from all | |
| # but Linux | |
| - platform: | |
| { name: "macos", os: "macos-latest", shell: "bash -l {0}" } | |
| python-version: "3.9" | |
| - platform: { name: "windows", os: "windows-latest", shell: "pwsh" } | |
| python-version: "3.9" | |
| - platform: | |
| { name: "macos", os: "macos-latest", shell: "bash -l {0}" } | |
| python-version: "3.10" | |
| - platform: { name: "windows", os: "windows-latest", shell: "pwsh" } | |
| python-version: "3.10" | |
| environment: | |
| name: biosimspace-build | |
| defaults: | |
| run: | |
| shell: ${{ matrix.platform.shell }} | |
| env: | |
| SIRE_DONT_PHONEHOME: 1 | |
| SIRE_SILENT_PHONEHOME: 1 | |
| REPO: "${{ github.event.pull_request.head.repo.full_name || github.repository }}" | |
| steps: | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: bss_build | |
| miniforge-version: latest | |
| miniforge-variant: Mambaforge | |
| use-mamba: true | |
| # | |
| - name: Clone the feature branch | |
| run: git clone -b ${{ github.head_ref }} --single-branch https://github.com/${{ env.REPO }} biosimspace | |
| # | |
| - name: Setup Conda | |
| run: mamba install -y -c conda-forge boa anaconda-client packaging=21 pip-requirements-parser | |
| # | |
| - name: Update Conda recipe | |
| run: python ${{ github.workspace }}/biosimspace/actions/update_recipe.py | |
| # | |
| - name: Prepare build location | |
| run: mkdir ${{ github.workspace }}/build | |
| # | |
| - name: Build Conda package using mamba build using main channel | |
| if: ${{ github.base_ref == 'main' }} | |
| run: conda mambabuild -c conda-forge -c openbiosim/label/main ${{ github.workspace }}/biosimspace/recipes/biosimspace | |
| # | |
| - name: Build Conda package using mamba build using dev channel | |
| if: ${{ github.base_ref != 'main' }} | |
| run: conda mambabuild -c conda-forge -c openbiosim/label/dev ${{ github.workspace }}/biosimspace/recipes/biosimspace |