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Merge pull request #207 from openforcefield/add-deployment-action
Add deployment tests workflow
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name: Deployment tests | ||
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on: | ||
schedule: | ||
- cron: "10 */12 * * *" | ||
workflow_dispatch: | ||
defaults: | ||
run: | ||
shell: bash -l {0} | ||
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jobs: | ||
test: | ||
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name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 👁️=${{ matrix.openeye }}, ∫=${{ matrix.integration }} | ||
runs-on: ${{ matrix.os }} | ||
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strategy: | ||
fail-fast: false | ||
matrix: | ||
os: [ubuntu-latest, macos-latest] | ||
python-version: ["3.11"] | ||
openeye: [true, false] | ||
integration: [true] | ||
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env: | ||
OE_LICENSE: ${{ github.workspace }}/oe_license.txt | ||
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steps: | ||
- uses: actions/checkout@v4 | ||
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- 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: ${{ secrets.OE_LICENSE }} | ||
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- name: Checkout most recent tag | ||
id: vars | ||
run: | | ||
echo "PULL_REQUEST_HEAD=$(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 }} |
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name: latest-deployment | ||
channels: | ||
- conda-forge | ||
dependencies: | ||
- openff-bespokefit | ||
- ambertools | ||
- xtb-python | ||
- pytest | ||
- pytest-cov | ||
- pytest-asyncio | ||
- pytest-celery | ||
- requests-mock |
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Original file line number | Diff line number | Diff line change |
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name: latest-deployment-openeye | ||
channels: | ||
- conda-forge | ||
- openeye | ||
dependencies: | ||
- openff-bespokefit | ||
- openeye-toolkits | ||
- xtb-python | ||
- pytest | ||
- pytest-cov | ||
- pytest-asyncio | ||
- pytest-celery | ||
- requests-mock |
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