Deployment tests #75
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name: Deployment tests | |
on: | |
schedule: | |
- cron: "10 */12 * * *" | |
workflow_dispatch: | |
defaults: | |
run: | |
shell: bash -l {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: ["3.11"] | |
openeye: [true, false] | |
integration: [true] | |
env: | |
OE_LICENSE: ${{ github.workspace }}/oe_license.txt | |
steps: | |
- uses: actions/checkout@v4 | |
- name: Install latest release from conda with OpenEye Toolkits | |
if: ${{ matrix.openeye == true }} | |
uses: mamba-org/setup-micromamba@v2 | |
with: | |
environment-file: devtools/conda-envs/deployment_openeye.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
- name: Install latest release from conda without OpenEye Toolkits | |
if: ${{ matrix.openeye == false }} | |
uses: mamba-org/setup-micromamba@v2 | |
with: | |
environment-file: devtools/conda-envs/deployment.yaml | |
create-args: >- | |
python=${{ matrix.python-version }} | |
- name: License OpenEye | |
if: ${{ matrix.openeye == true }} | |
run: | | |
echo "${SECRET_OE_LICENSE}" > ${OE_LICENSE} | |
python -c "from openeye import oechem; assert oechem.OEChemIsLicensed()" | |
env: | |
SECRET_OE_LICENSE: ${{ secrets.OE_LICENSE }} | |
- name: Checkout most recent tag | |
id: vars | |
run: | | |
echo "PULL_REQUEST_HEAD=$(git log -1 --format=%H)" >> $GITHUB_OUTPUT | |
git fetch --all | |
git checkout $(git describe --tags $(git rev-list --tags --max-count=1)) | |
- name: Run tests | |
run: | | |
python -m pytest --durations=0 openff/bespokefit/_tests | |
- name: Run Integration Tests | |
if: ${{ matrix.integration == true }} | |
run: | | |
openff-bespoke executor run --smiles 'CC' \ | |
--workflow 'default' \ | |
--default-qc-spec xtb gfn2xtb none \ | |
--target-torsion '[C:1]-[C:2]' | |
- name: Go back to pull request HEAD | |
# setup-micromamba needs the environment file to exist, which it might not on the most recent tag | |
run: git checkout ${{ steps.vars.outputs.PULL_REQUEST_HEAD }} |