CI #1961
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name: CI | |
on: | |
push: | |
branches: | |
- "main" | |
pull_request: | |
branches: | |
- "main" | |
schedule: | |
- cron: "0 0 * * *" | |
jobs: | |
test: | |
name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 👁️=${{ matrix.openeye }}, ∫=${{ matrix.integration }} | |
runs-on: ${{ matrix.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
os: [ubuntu-latest, macOS-latest] | |
python-version: [3.9] | |
openeye: [true, false] | |
integration: [true] | |
env: | |
OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Install with OpenEye Toolkits | |
if: ${{ matrix.openeye == true }} | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
environment-file: devtools/conda-envs/test-env.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
- name: Install with AmberTools | |
if: ${{ matrix.openeye == false }} | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
environment-file: devtools/conda-envs/no_openeye.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
- name: License OpenEye | |
shell: bash -l {0} | |
if: ${{ matrix.openeye == true }} | |
run: | | |
echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
env: | |
SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
- name: Install Package | |
shell: bash -l {0} | |
run: | | |
python setup.py develop --no-deps | |
- name: Conda Environment Information | |
shell: bash -l {0} | |
run: | | |
micromamba info | |
micromamba list | |
- name: Run Tests | |
shell: bash -l {0} | |
run: | | |
pytest -v --cov=openff --cov-config=setup.cfg openff/bespokefit/tests --cov-report=xml | |
- name: Codecov | |
uses: codecov/codecov-action@v3 | |
with: | |
file: ./coverage.xml | |
fail_ci_if_error: false | |
- name: Run Integration Tests | |
if: ${{ matrix.integration == true }} | |
shell: bash -l {0} | |
run: | | |
openff-bespoke executor run --smiles 'CC' \ | |
--workflow 'default' \ | |
--default-qc-spec xtb gfn2xtb none \ | |
--target-torsion '[C:1]-[C:2]' |