Doing further developments, over time. #169
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: | |
| - main | |
| 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 -e '.[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 | |
| 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@v2 | |
| - 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 openmm openmmtools | |
| python -m pip install --upgrade pip | |
| python -m pip install --upgrade setuptools | |
| python -m pip install -e '.[dev]' | |
| - name: pytest | |
| run: pytest | |
| build-test: | |
| # 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@v2 | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| with: | |
| auto-update-conda: true | |
| miniforge-variant: Mambaforge | |
| channels: conda-forge,defaults | |
| python-version: 3.11 | |
| activate-environment: buildtest | |
| use-mamba: true | |
| - name: Build environment | |
| run: | | |
| conda activate buildtest | |
| conda install -c conda-forge openmm openmmtools | |
| python -m pip install --upgrade pip | |
| python -m pip install --upgrade setuptools | |
| python -m pip install -e '.[dev]' | |
| - name: Clone repo | |
| run: git clone https://github.com/andrewtarzia/cg_model_test --depth 1 | |
| - name: Run script | |
| run: python cg_model_test/cg_model_test.py cg_model_test | |
| - name: Run parameteriser script | |
| run: python cg_model_test/openmm_parametizer.py cg_model_test | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: parity-plot | |
| path: parity.png | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: l1-plot | |
| path: l1.png | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: l3-plot | |
| path: l3.png | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: l4-plot | |
| path: l4.png | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: l5-plot | |
| path: l5.png | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: uff-plot | |
| path: uff_angle_test.png | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: uff2-plot | |
| path: uff_angle_test2.png | |
| - uses: actions/upload-artifact@v3 | |
| with: | |
| name: rt-plot | |
| path: random_test.png |