Add openmm-dmff plugin to the backend of DMFF project #400
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name: DMFF's python tests. | |
on: | |
push: | |
pull_request: | |
jobs: | |
build: | |
runs-on: ubuntu-latest | |
strategy: | |
matrix: | |
python-version: [3.9] | |
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 $CONDA/bin/activate | |
conda create -n dmff -y python=${{ matrix.python-version }} numpy openmm==7.7.0 mdtraj=1.9.7 pytest rdkit biopandas openbabel -c conda-forge | |
conda activate dmff | |
pip install --upgrade pip | |
pip install jax==0.3.15 jaxlib==0.3.15 jax_md==0.2.0 pymbar==4.0.1 chex==0.1.4 dm-haiku==0.0.7 tqdm | |
- name: Install DMFF | |
run: | | |
source $CONDA/bin/activate dmff && pip install . | |
- name: Run Tests | |
run: | | |
source $CONDA/bin/activate dmff | |
pytest -vs tests/test_classical/* | |
pytest -vs tests/test_common/* | |
pytest -vs tests/test_admp/* | |
pytest -vs tests/test_api.py | |
pytest -vs tests/test_utils.py | |
pytest -vs tests/test_mbar/* |