Preparing for new version release #127
Workflow file for this run
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| name: Test Pull Request | |
| on: [pull_request] | |
| jobs: | |
| lint: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ['3.8'] | |
| steps: | |
| - uses: actions/checkout@v1 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Cache .cache/pip | |
| uses: actions/cache@v3 | |
| id: cache-pip | |
| with: | |
| path: ~/.cache/pip | |
| key: pip_cache_py_${{ matrix.python-version }} | |
| - name: Install package | |
| run: pip install -r requirements.txt | |
| - name: Flake8 | |
| run: flake8 | |
| - name: Black | |
| uses: psf/[email protected] | |
| - name: Check import order | |
| uses: isort/isort-action@v1 | |
| with: | |
| isort-version: 5.12.0 | |
| configuration: --check --diff --profile black | |
| test: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: ['3.8'] | |
| steps: | |
| - uses: actions/checkout@v1 | |
| - uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Cache .cache/pip | |
| uses: actions/cache@v3 | |
| id: cache-pip | |
| with: | |
| path: ~/.cache/pip | |
| key: pip_cache_py_${{ matrix.python-version }} | |
| - name: Install pytest | |
| run: pip install pytest | |
| - name: install package | |
| run: pip install -r requirements.txt | |
| - name: run pytests | |
| run: pytest tests | |
| - name: Install cuda-toolkit | |
| run: | | |
| sudo apt update | |
| sudo apt install nvidia-cuda-toolkit | |
| nvcc --version | |
| echo $LD_LIBRARY_PATH | |
| - name: Run test CLI calls for example | |
| run: | | |
| set -ex | |
| dfpl train -f example/train.json | |
| if [ ! -d example/results_train/ ]; then | |
| echo "training result directory missing" >&2 | |
| exit 1 | |
| fi | |
| tree example | |
| dfpl predict -f example/predict.json | |
| if [ ! -d example/results_predict/ ]; then | |
| echo "predict result directory missing" >&2 | |
| exit 1 | |
| fi | |
| echo "result lines "$(wc -l example/results_predict/smiles.csv) | |
| if [ "$(cat example/results_predict/smiles.csv | wc -l)" -lt "6" ]; then | |
| echo "predict result should have at least 6 lines. But had only $(cat example/results_predict/smiles.csv | wc -l)" >&2 | |
| exit 1 | |
| fi | |
| tree example | |
| dfpl traingnn -f example/traingnn.json | |
| if [ ! -d dmpnn-random/ ]; then | |
| echo "predict result directory missing" >&2 | |
| exit 1 | |
| fi | |
| tree example | |
| dfpl predictgnn -f example/predictgnn.json | |
| if [ ! -d preds_dmpnn/ ]; then | |
| echo "predict result directory missing" >&2 | |
| exit 1 | |
| fi | |
| echo "result lines "$(wc -l preds_dmpnn/DMPNN_preds.csv) | |
| if [ "$(cat preds_dmpnn/DMPNN_preds.csv | wc -l)" -lt "6" ]; then | |
| echo "predict result should have at least 5 lines. But had only $(cat preds_dmpnn/DMPNN_preds.csv | wc -l)" >&2 | |
| exit 1 | |
| fi | |
| dfpl convert -f tests/data |