test_openmm_dmff_plugin.yml

name: OpenMM DMFF Plugin 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 $CONDA/bin/activate
          conda create -n dmff_omm -y python=${{ matrix.python-version }} numpy openmm=7.7 -c conda-forge
          conda activate dmff_omm
          conda install -y libtensorflow_cc=2.9.1 -c conda-forge
          pip install setuptools==59.5.0
          mkdir /tmp/omm_dmff_working_dir
          cd /tmp/omm_dmff_working_dir
          wget https://github.com/tensorflow/tensorflow/archive/refs/tags/v2.9.1.tar.gz
          tar -xvf v2.9.1.tar.gz
          cp -r tensorflow-2.9.1/tensorflow/c ${CONDA_PREFIX}/include/tensorflow/
          git clone https://github.com/serizba/cppflow.git
          cd cppflow
          git apply ${GITHUB_WORKSPACE}/backend/openmm_dmff_plugin/tests/cppflow_empty_constructor.patch
          mkdir ${CONDA_PREFIX}/include/cppflow
          cp -r include/cppflow ${CONDA_PREFIX}/include/
      - name: Install OpenMM DMFF Plugin
        run: |
          source $CONDA/bin/activate dmff_omm
          cd ${GITHUB_WORKSPACE}/backend/openmm_dmff_plugin
          mkdir build && cd build
          export OPENMM_INSTALLED_DIR=$CONDA_PREFIX
          export CPPFLOW_INSTALLED_DIR=$CONDA_PREFIX
          export LIBTENSORFLOW_INSTALLED_DIR=$CONDA_PREFIX
          cmake .. -DOPENMM_DIR=${OPENMM_INSTALLED_DIR} -DCPPFLOW_DIR=${CPPFLOW_INSTALLED_DIR} -DTENSORFLOW_DIR=${LIBTENSORFLOW_INSTALLED_DIR} -DUSE_HIGH_PRECISION=ON
          make && make install 
          make PythonInstall
      - name: Run Tests
        run: |
          source $CONDA/bin/activate dmff_omm
          python -m OpenMMDMFFPlugin.tests.test_dmff_plugin_nve -n 100