ut.yml

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 pytest rdkit openbabel mdtraj ambertools -c conda-forge
          conda activate dmff
          pip install --upgrade pip
          pip install jax==0.4.24 jaxlib==0.4.24 jaxopt networkx parmed pymbar==4.0.1 optax 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/test_*
          pytest -vs tests/test_common/test_*
          pytest -vs tests/test_admp/test_*
          pytest -vs tests/test_utils.py
          pytest -vs tests/test_mbar/test_* 
          pytest -vs tests/test_sgnn/test_*