bump software versions + switch to micromamba #526
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| name: "Yank Install Check" | |
| on: | |
| pull_request: | |
| branches: | |
| - main | |
| push: | |
| branches: | |
| - main | |
| schedule: | |
| # At 07:00 UTC everyday. | |
| - cron: "0 7 * * *" | |
| concurrency: | |
| group: "${{ github.workflow }}-${{ github.ref }}" | |
| cancel-in-progress: true | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| yank-install-check: | |
| name: Test on ${{ matrix.OS }}-latest, Python ${{ matrix.python-version }}, Yank ${{ matrix.yank-version }} | |
| runs-on: ${{ matrix.OS }}-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: ['ubuntu', 'macos'] | |
| python-version: | |
| - 3.8 | |
| - 3.9 | |
| yank-version: | |
| - 0.25.2 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup conda env | |
| uses: mamba-org/provision-with-micromamba@main | |
| with: | |
| cache-downloads: true | |
| environment-file: false | |
| - name: Install Yank | |
| run: conda install -c jaimergp/label/unsupported-cudatoolkit-shim -c conda-forge yank=${{ matrix.yank }} python=${{ matrix.python-version }} |