Add support for QM/MM #226
Workflow file for this run
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: Pull-Request | |
| # Note that push and pull-request builds are automatically | |
| # now skipped by GitHub if | |
| # [skip ci], [ci skip], [no ci], [skip actions], or [actions skip] | |
| # are in the commit message. We don't need to check for this ourselves. | |
| on: | |
| pull_request: | |
| branches: [devel, main] | |
| jobs: | |
| build: | |
| name: build (${{ matrix.python-version }}, ${{ matrix.platform.name }}) | |
| runs-on: ${{ matrix.platform.os }} | |
| strategy: | |
| max-parallel: 5 | |
| fail-fast: false | |
| matrix: | |
| python-version: ["3.10", "3.11", "3.12"] | |
| 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: "3.10" | |
| - platform: { name: "windows", os: "windows-latest", shell: "pwsh" } | |
| python-version: "3.10" | |
| - platform: | |
| { name: "macos", os: "macos-latest", shell: "bash -l {0}" } | |
| python-version: "3.12" # MacOS can't run 3.12 yet... | |
| - platform: { name: "windows", os: "windows-latest", shell: "pwsh" } | |
| python-version: "3.11" | |
| environment: | |
| name: sire-build | |
| defaults: | |
| run: | |
| shell: ${{ matrix.platform.shell }} | |
| env: | |
| SIRE_DONT_PHONEHOME: 1 | |
| SIRE_SILENT_PHONEHOME: 1 | |
| SIRE_EMLE: 1 | |
| REPO: "${{ github.event.pull_request.head.repo.full_name || github.repository }}" | |
| steps: | |
| # | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| auto-update-conda: true | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: sire_build | |
| miniforge-version: latest | |
| # | |
| - name: Clone the feature branch (pull request to devel) | |
| run: git clone -b ${{ github.head_ref }} --single-branch https://github.com/${{ env.REPO }} sire | |
| # | |
| - name: Setup Conda | |
| run: conda install -y -c conda-forge conda-build boa anaconda-client packaging pip-requirements-parser | |
| # | |
| - name: Update Conda recipe | |
| run: python ${{ github.workspace }}/sire/actions/update_recipe.py | |
| # | |
| - name: Prepare build location | |
| run: mkdir ${{ github.workspace }}/build | |
| # | |
| - name: Build Conda package using conda build | |
| run: conda build -c conda-forge -c openbiosim/label/dev ${{ github.workspace }}/sire/recipes/sire |