allow_undefined_stereo for smiles throughout package #116
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| name: Testing | |
| on: [push, pull_request] | |
| jobs: | |
| build: | |
| strategy: | |
| max-parallel: 20 | |
| matrix: | |
| os: [ubuntu-latest] | |
| python-version: [3.8] | |
| runs-on: ${{ matrix.os }} | |
| env: | |
| PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }} | |
| MPLBACKEND: "Agg" | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v2 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| # - name: Install dependencies | |
| # - uses: conda-incubator/setup-miniconda@v2 | |
| # with: | |
| # python-version: ${{ matrix.python-version }} | |
| # environment-file: test_env/test_env.yaml | |
| # | |
| # channels: conda-forge,defaults | |
| # | |
| # activate-environment: test | |
| # auto-update-conda: false | |
| # auto-activate-base: false | |
| # show-channel-urls: true | |
| - name: Install dependencies | |
| run: | | |
| python -m pip install --upgrade pip | |
| conda install --quiet -c conda-forge --file requirements.txt | |
| conda install --quiet -c conda-forge parmed openmm openff-toolkit | |
| pip install pymatgen | |
| pip install --quiet -r requirements-ci.txt | |
| pip install -e . | |
| - name: pytest | |
| run: | | |
| pytest pymatgen |