First run at a WIP Martini implementation #87
Workflow file for this run
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| 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 . | |
| 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 | |
| black: | |
| 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: black --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 |