CI.yaml

name: CI

on:
  pull_request:
  schedule:
    # nightly tests
    - cron: '0 0 * * *'

jobs:
  test:

    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ubuntu-latest]
        cfg:
          - {python-version: 3.6, openmm: "latest"}
          - {python-version: 3.7, openmm: "latest"}
          - {python-version: 3.7, openmm: "beta"}
          - {python-version: 3.7, openmm: "rc"}
          - {python-version: 3.7, openmm: "nightly"}
          - {python-version: 3.7, openmm: "conda-forge"}

    env:
      ORGNAME: omnia
      PACKAGENAME: openmoltools
      OE_LICENSE: $HOME/oe_license.txt
      CI_OS: ${{ matrix.os }}

    steps:
    - uses: actions/checkout@v1
    - name: Additional info about the build
      shell: bash
      run: |
        uname -a
        df -h
        ulimit -a
    - name: Configure conda
      shell: bash
      run: |
        . devtools/github-actions/initialize_conda.sh
        conda activate
        conda config --set always_yes True
        conda config --add channels conda-forge
        conda config --add channels omnia
        conda config --add channels openeye
        conda update --quiet --all
        conda install --quiet conda conda-build jinja2 anaconda-client
        conda info
        conda list
    - name: Decrypt OpenEye license
      shell: bash
      env:
        ENC_OE_LICENSE: ${{ secrets.ENC_OE_LICENSE }}
      run: |
        echo "${ENC_OE_LICENSE}" > $HOME/oe_license.txt

    - name: Create environment for package
      shell: bash
      run: |
        . devtools/github-actions/initialize_conda.sh
        conda activate
        conda info
        python devtools/scripts/create_conda_env.py -n=test -p=$PYVER devtools/conda-envs/test_env.yaml

    - name: Install package
      shell: bash
      run: |
        . devtools/github-actions/initialize_conda.sh
        conda activate test
        python -m pip install . --no-deps
        conda list --show-channel-urls

    - name: Prepare test environment
      shell: bash
      run: |
        . devtools/github-actions/initialize_conda.sh
        conda activate test
        case ${{ matrix.cfg.openmm }} in
          latest)
            echo "Using latest release OpenMM."
            conda install --quiet -c omnia openmm;;
          beta)
            echo "Using OpenMM beta"
            conda install --quiet -c omnia/label/beta openmm;;
          beta)
            echo "Using OpenMM rc"
            conda install --quiet -c omnia/label/rc openmm;;
          nightly)
            echo "Using OpenMM nightly dev build."
            # need to install parmed from master until new release
            pip install git+https://github.com/ParmEd/ParmEd.git
            conda install --quiet -c omnia-dev openmm;;
          conda-forge)
            echo "Using OpenMM conda-forge testing build."
            conda install --quiet -c conda-forge/label/testing openmm;;
        esac

    - name: Test the package
      shell: bash
      run: |
        . devtools/github-actions/initialize_conda.sh
        conda activate test
        export OE_LICENSE="$HOME/oe_license.txt"
        export TRAVIS=true
        pushd .
        nosetests ${PACKAGENAME}/tests/test_forcefield_generators.py --nocapture --verbosity=3 --with-timer -a '!slow'
        nosetests ${PACKAGENAME}/tests/test_amber.py --nocapture --verbosity=3 --with-timer -a '!slow'
        nosetests ${PACKAGENAME}/tests/test_utils.py --nocapture --verbosity=3 --with-timer -a '!slow'
        nosetests ${PACKAGENAME}/tests/test_gromacs.py --nocapture --verbosity=3 --with-timer -a '!slow'
        nosetests ${PACKAGENAME}/tests/test_openeye.py --nocapture --verbosity=3 --with-timer -a '!slow'
        nosetests ${PACKAGENAME}/tests/test_freesolv.py --nocapture --verbosity=3 --with-timer -a '!slow'
        nosetests ${PACKAGENAME}/tests/test_drugs.py --nocapture --verbosity=3 --with-timer -a '!slow'
        nosetests ${PACKAGENAME}/tests/test_common_molecules.py --nocapture --verbosity=3 --with-timer -a '!slow'
        popd

    - name: Deploy
      shell: bash
      if: false
      run: |
        echo "Deployment has not been implemented yet"