Fix Hamiltonian #393
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| name: DMFF's python tests. | |
| on: | |
| push: | |
| pull_request: | |
| jobs: | |
| build: | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| python-version: [3.8] | |
| 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 | |
| run: | | |
| source $CONDA/bin/activate | |
| $CONDA/bin/conda update -n base -c defaults conda | |
| conda install pip | |
| conda update pip | |
| conda install numpy openmm pytest rdkit biopandas openbabel -c conda-forge | |
| pip install jax networkx | |
| pip install mdtraj==1.9.7 pymbar==4.0.1 | |
| - name: Install DMFF | |
| run: | | |
| source $CONDA/bin/activate | |
| pip install . | |
| - name: Run Tests | |
| run: | | |
| source $CONDA/bin/activate | |
| pytest -vs tests/ |