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tests

tests #1403

Workflow file for this run

name: tests
on:
push:
branches:
- "main"
pull_request:
branches:
- "main"
schedule:
- cron: "0 0 * * *"
jobs:
test:
name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, ${{ matrix.toolkits }}
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: ["ubuntu-latest"]
python-version: ["3.9", "3.10"]
toolkits: ["rdkit_and_openeye", "rdkit"]
env:
OE_LICENSE: ${{ github.workspace }}/oe_license.txt
steps:
- uses: actions/checkout@v3
- name: Setup Conda Environment
uses: mamba-org/setup-micromamba@v1
with:
environment-file: devtools/conda-envs/test_env_${{ matrix.toolkits }}.yaml
channel-priority: "flexible"
extra-specs: |
python=${{ matrix.python-version }}
- name: License OpenEye
if: ${{ matrix.toolkits != 'rdkit' }}
shell: bash -l {0}
run: |
echo "${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 -m pip install -e .
- name: Conda Environment Information
shell: bash -l {0}
run: |
conda info
conda list
- name: Run Tests
shell: bash -l {0}
run: |
pytest -v --cov=openff openff/recharge/tests/ --cov-report=xml
- name: CodeCov
uses: codecov/codecov-action@v3
with:
token: ${{ secrets.CODECOV_TOKEN }}
file: ./coverage.xml
fail_ci_if_error: true