tests #1427
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name: tests | |
on: | |
push: | |
branches: | |
- "main" | |
- "v0-3-x" | |
pull_request: | |
branches: | |
- "main" | |
- "v0-3-x" | |
schedule: | |
- cron: "0 0 * * *" | |
jobs: | |
test: | |
name: 💻 ${{ matrix.os }}, 🐍 ${{ matrix.python-version }}, 👀 ${{ matrix.openeye }}, pymbar ${{ matrix.pymbar-version }}, OpenMM ${{ matrix.openmm-version }} | |
runs-on: ${{ matrix.os }} | |
env: | |
OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
strategy: | |
fail-fast: false | |
matrix: | |
os: | |
- ubuntu-latest | |
- macOS-latest | |
python-version: | |
- "3.9" | |
- "3.10" | |
pymbar-version: | |
- "3.1" | |
openmm-version: | |
- "7" | |
- "8" | |
openeye: | |
- true | |
- false | |
exclude: | |
- python-version: "3.10" | |
openmm-version: "7" | |
steps: | |
- uses: actions/checkout@v3 | |
- name: Setup Conda Environment | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
environment-file: devtools/conda-envs/test_env.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
pymbar=${{ matrix.pymbar-version }} | |
openmm=${{ matrix.openmm-version }} | |
jax>=0.3 | |
jaxlib>=0.3 | |
- name: Install OpenEye | |
if: matrix.openeye | |
shell: bash -l {0} | |
run: | | |
echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
micromamba install -c openeye openeye-toolkits | |
python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
env: | |
SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
- name: Install PASCAL Compiler (MacOS) | |
shell: bash -l {0} | |
if: startsWith(matrix.os, 'macOS') | |
run: | | |
brew install fpc | |
- name: Install PASCAL Compiler (Ubuntu) | |
shell: bash -l {0} | |
if: startsWith(matrix.os, 'ubuntu') | |
run: | | |
sudo apt-get install fp-compiler | |
- name: Install checkmol | |
shell: bash -l {0} | |
run: | | |
curl https://homepage.univie.ac.at/norbert.haider/download/chemistry/checkmol/checkmol.pas > checkmol.pas | |
fpc checkmol.pas -S2 | |
echo $(pwd) >> $GITHUB_PATH | |
- name: Install Package | |
shell: bash -l {0} | |
run: | | |
python -m pip install . | |
- name: Conda Environment Information | |
shell: bash -l {0} | |
run: | | |
conda info | |
conda list | |
- name: Run tests | |
shell: bash -l {0} | |
run: | | |
python -m pytest -v --cov=openff openff/evaluator/_tests/ --cov-report=xml --color=yes | |
- name: Run (non-GPU) tutorials | |
shell: bash -l {0} | |
if: ${{ matrix.pymbar-version == 3 }} | |
run: | | |
# ForceBalance requires pymbar 3, so don't run these tests if we are using pymbar 4, | |
# even though we're not running the fitting tutorial | |
# https://github.com/conda-forge/forcebalance-feedstock/blob/9793b0205489f8ec7826d301a3c82cfb96997c57/recipe/meta.yaml#L29 | |
micromamba install "forcebalance >=1.9.5" -c conda-forge -yq | |
python -m pytest --nbval-lax docs/tutorials/tutorial01.ipynb docs/tutorials/tutorial03.ipynb | |
- name: Code coverage | |
uses: codecov/codecov-action@v3 | |
with: | |
file: ./coverage.xml | |
flags: unittests | |
name: codecov-${{ matrix.os }}-py${{ matrix.python-version }} |