CI #2014
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name: CI | |
on: | |
push: | |
branches: | |
- "main" | |
pull_request: | |
branches: | |
- "main" | |
schedule: | |
# Nightly tests run on master by default: | |
# Scheduled workflows run on the latest commit on the default or base branch. | |
# (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule) | |
- cron: "0 0 * * *" | |
concurrency: | |
group: "${{ github.workflow }}-${{ github.ref }}" | |
cancel-in-progress: true | |
jobs: | |
test: | |
name: ${{ matrix.os }}, py-${{ matrix.python-version }}, OpenMM-${{ matrix.openmm }}, pymbar-${{ matrix.pymbar-version }} | |
runs-on: ${{ matrix.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
python-version: ["3.9", "3.10"] | |
openmm: ["7.7", "8.0"] | |
os: [macOS-latest, ubuntu-latest] | |
pymbar-version: ["4"] | |
include: | |
# Test openmm dev build on newest python + linux | |
- openmm: "dev" | |
python-version: "3.10" | |
os: ubuntu-latest | |
pymbar-version: "4" | |
# Test newest python, openmm, and pymbar we support on windows | |
- openmm: "8.0" | |
python-version: "3.10" | |
os: windows-latest | |
pymbar-version: "4" | |
# Have one job test pymbar 3 support | |
- openmm: "8.0" | |
python-version: "3.10" | |
os: ubuntu-latest | |
pymbar-version: "3" | |
exclude: | |
# There are no py 3.10 builds of openmm 7.7 | |
- openmm: "7.7" | |
python-version: "3.10" | |
steps: | |
- uses: actions/checkout@v3 | |
- name: Additional info about the build | |
shell: bash | |
run: | | |
uname -a | |
df -h | |
ulimit -a | |
- name: Setup micromamba for openmm dev | |
uses: mamba-org/provision-with-micromamba@main | |
if: ${{ matrix.openmm == 'dev' }} | |
with: | |
channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge/label/openmm_dev/linux-64,conda-forge | |
environment-file: devtools/conda-envs/test_env.yaml | |
channel-priority: flexible | |
environment-name: openmmtools-test | |
extra-specs: | | |
python==${{ matrix.python-version }} | |
openmm==8.0.0dev3 | |
pymbar==${{ matrix.pymbar-version }}.* | |
- name: Setup micromamba | |
uses: mamba-org/provision-with-micromamba@main | |
if: ${{ matrix.openmm != 'dev' }} | |
with: | |
channels: jaimergp/label/unsupported-cudatoolkit-shim,conda-forge | |
environment-file: devtools/conda-envs/test_env.yaml | |
channel-priority: strict | |
environment-name: openmmtools-test | |
extra-specs: | | |
python==${{ matrix.python-version }} | |
openmm==${{ matrix.openmm }} | |
pymbar==${{ matrix.pymbar-version }}.* | |
- name: Install package | |
shell: bash -l {0} | |
run: | | |
python -m pip install . --no-deps | |
micromamba list | |
micromamba info | |
- name: Run tests | |
shell: bash -l {0} | |
run: | | |
# pytest -v --cov=openmmtools --cov-report=xml --color=yes openmmtools/tests/ | |
nosetests openmmtools/tests --nocapture --cover-tests --with-coverage --cover-package=openmmtools --cover-xml --cover-xml-file=coverage.xml --verbosity=2 --with-timer --with-doctest -a '!slow' | |
- name: CodeCov | |
uses: codecov/codecov-action@v3 | |
with: | |
file: ./coverage.xml | |
flags: unittests | |
name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-openmm-${{ matrix.openmm }} |