Add support for 4- and 5-point water models with OpenMM #377
Workflow file for this run
This file contains hidden or 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: "macos", os: "macos-latest", shell: "bash -l {0}" } | |
| python-version: "3.11" | |
| - platform: { name: "windows", os: "windows-latest", shell: "pwsh" } | |
| python-version: "3.10" | |
| - 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: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| # | |
| - name: Install pixi | |
| uses: prefix-dev/setup-pixi@v0.9.4 | |
| with: | |
| run-install: false | |
| # | |
| - name: Install rattler-build | |
| shell: bash | |
| run: pixi global install rattler-build | |
| # | |
| - name: Generate recipe | |
| run: python ${{ github.workspace }}/actions/generate_recipe.py --features obs emle | |
| # | |
| - name: Write Python variant config | |
| shell: bash | |
| run: printf 'python:\n - "${{ matrix.python-version }}"\n' > "${{ github.workspace }}/python_variant.yaml" | |
| # | |
| - name: Build package using rattler-build | |
| shell: bash | |
| run: rattler-build build --recipe "${{ github.workspace }}/recipes/sire" -c conda-forge -c openbiosim/label/dev --variant-config "${{ github.workspace }}/python_variant.yaml" |