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CI #2501

Workflow file for this run

name: CI
on:
push:
branches:
- "main"
pull_request:
branches:
- "main"
schedule:
- cron: "0 0 * * *"
defaults:
run:
shell: bash -l {0}
jobs:
test:
name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, 💢=${{ matrix.pydantic-version }}, 👁️=${{ matrix.openeye }}, ∫=${{ matrix.integration }}
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macOS-latest]
python-version: ["3.10", "3.11"]
pydantic-version: ["1"]
openeye: [true, false]
integration: [true]
env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
steps:
- uses: actions/checkout@v4
- name: Install with OpenEye Toolkits
if: ${{ matrix.openeye == true }}
uses: mamba-org/setup-micromamba@v1
with:
micromamba-binary-path: ~/.local/bin/micromamba
environment-file: devtools/conda-envs/test-env.yaml
create-args: >-
python=${{ matrix.python-version }}
pydantic=${{ matrix.pydantic-version }}
- name: Install with AmberTools
if: ${{ matrix.openeye == false }}
uses: mamba-org/setup-micromamba@v1
with:
micromamba-binary-path: ~/.local/bin/micromamba
environment-file: devtools/conda-envs/no_openeye.yaml
create-args: >-
python=${{ matrix.python-version }}
pydantic=${{ matrix.pydantic-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: Install Package
run: python -m pip install -e .
- name: Conda Environment Information
run: |
micromamba info
micromamba list
- name: Run Tests
run: python -m pytest -v --cov=openff --cov-config=setup.cfg openff/bespokefit/_tests/ --cov-report=xml
- name: Codecov
uses: codecov/codecov-action@v4
with:
token: ${{ secrets.CODECOV_TOKEN }}
file: ./coverage.xml
fail_ci_if_error: false
- 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]'