Clean dependencies to save install time. #353
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: Tests | |
| on: | |
| push: | |
| branches: | |
| - master | |
| pull_request: | |
| workflow_dispatch: | |
| jobs: | |
| ruff: | |
| runs-on: ubuntu-22.04 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.11" | |
| cache: "pip" | |
| - run: "pip install '.[dev]'" | |
| - run: ruff check . | |
| mypy: | |
| runs-on: ubuntu-22.04 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.11" | |
| cache: "pip" | |
| - run: "pip install -e '.[dev]'" | |
| - run: mypy src examples | |
| ruff-format: | |
| runs-on: ubuntu-22.04 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: "3.11" | |
| cache: "pip" | |
| - run: "pip install -e '.[dev]'" | |
| - run: ruff format --check . | |
| pytest: | |
| # https://ericmjl.github.io/blog/2021/12/30/better-conda-environments-on-github-actions/ | |
| runs-on: ubuntu-22.04 | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-update-conda: true | |
| miniforge-variant: Mambaforge | |
| channels: conda-forge,defaults | |
| python-version: 3.11 | |
| activate-environment: pytest | |
| use-mamba: true | |
| - name: Build environment | |
| run: | | |
| conda activate pytest | |
| conda install -c conda-forge openff-toolkit openmm openmmtools dgl rdkit==2024.3.4 espaloma_charge | |
| python -m pip install --upgrade pip | |
| python -m pip install --upgrade setuptools | |
| python -m pip install -e '.[dev]' | |
| - run: pytest | |
| example-tests: | |
| # https://ericmjl.github.io/blog/2021/12/30/better-conda-environments-on-github-actions/ | |
| runs-on: ubuntu-22.04 | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-update-conda: true | |
| miniforge-variant: Mambaforge | |
| channels: conda-forge,defaults | |
| python-version: 3.11 | |
| activate-environment: pytest | |
| use-mamba: true | |
| - name: Build environment | |
| run: | | |
| conda activate pytest | |
| conda install -c conda-forge openff-toolkit openmm openmmtools dgl rdkit==2024.3.4 espaloma_charge | |
| conda install -c conda-forge mdanalysis openbabel | |
| python -m pip install --upgrade pip | |
| python -m pip install --upgrade setuptools | |
| python -m pip install -e '.[dev]' | |
| - name: Run script | |
| run: python examples/testable_example.py | |
| doctest: | |
| runs-on: ubuntu-22.04 | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-update-conda: true | |
| miniforge-variant: Mambaforge | |
| channels: conda-forge,defaults | |
| python-version: 3.11 | |
| activate-environment: pytest | |
| use-mamba: true | |
| - name: Build environment | |
| run: | | |
| conda activate pytest | |
| conda install -c conda-forge openff-toolkit openmm openmmtools dgl rdkit==2024.3.4 espaloma_charge | |
| conda install -c conda-forge mdanalysis openbabel | |
| python -m pip install --upgrade pip | |
| python -m pip install --upgrade setuptools | |
| python -m pip install -e '.[dev]' | |
| - run: make -C docs doctest |