CI - nightly branch #338
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name: CI - nightly branch | |
on: | |
workflow_dispatch: | |
schedule: | |
# Nightly tests run on main 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 * * *" | |
jobs: | |
test: | |
name: Test on ${{ matrix.os }}, Python ${{ matrix.python }} | |
runs-on: ${{ matrix.os }} | |
env: | |
CCACHE_BASEDIR: "${{ github.workspace }}/openmm" | |
CCACHE_DIR: "${{ github.workspace }}/openmm/.ccache" | |
CCACHE_COMPRESS: true | |
CCACHE_COMPRESSLEVEL: 6 | |
CCACHE_MAXSIZE: 400M | |
CMAKE_FLAGS: | | |
-DOPENMM_BUILD_OPENCL_LIB=OFF \ | |
-DOPENMM_BUILD_OPENCL_TESTS=OFF \ | |
strategy: | |
fail-fast: false | |
matrix: | |
os: | |
- ubuntu-latest | |
- macos-latest | |
python: | |
- 3.7 | |
steps: | |
- name: Checkout openmm-cookbook (nightly branch if it exists, default otherwise) | |
run: | | |
COOKBOOK_REPO="${GITHUB_SERVER_URL}/${GITHUB_REPOSITORY}.git" | |
COOKBOOK_DIR="${GITHUB_WORKSPACE}/openmm-cookbook" | |
if git ls-remote --exit-code --heads "${COOKBOOK_REPO}" nightly; then | |
git clone --branch nightly --depth 1 "${COOKBOOK_REPO}" "${COOKBOOK_DIR}" | |
else | |
git clone --depth 1 "${COOKBOOK_REPO}" "${COOKBOOK_DIR}" | |
fi | |
- name: Checkout openmm | |
uses: actions/checkout@v2 | |
with: | |
repository: openmm/openmm | |
path: openmm | |
- uses: conda-incubator/setup-miniconda@v2 | |
name: "Prepare openmm dev dependencies" | |
with: | |
python-version: ${{ matrix.python }} | |
activate-environment: build | |
environment-file: openmm/devtools/ci/gh-actions/conda-envs/build-${{ matrix.os }}.yml | |
auto-activate-base: false | |
miniforge-version: latest | |
miniforge-variant: Mambaforge | |
use-mamba: true | |
- name: Install nbval for tests | |
shell: bash -l {0} | |
run: mamba install nbval | |
- name: "Prepare ccache" | |
id: prepare-ccache | |
shell: bash -l {0} | |
run: | | |
echo "::set-output name=key::$(echo "${{ matrix.name }}" | tr -d ' .')" | |
echo "::set-output name=timestamp::$(date +%Y%m%d-%H%M%S)" | |
ccache -p | |
ccache -z | |
- name: "Restore ccache" | |
uses: actions/[email protected] | |
with: | |
path: .ccache | |
key: ccache-${{ secrets.CACHE_VERSION }}-${{ steps.prepare-ccache.outputs.key }}-${{ steps.prepare-ccache.outputs.timestamp }} | |
restore-keys: | | |
ccache-${{ secrets.CACHE_VERSION }}-${{ steps.prepare-ccache.outputs.key }}- | |
- name: "Set SDK on MacOS (if needed)" | |
if: startsWith(matrix.os, 'macos') | |
run: source openmm/devtools/ci/gh-actions/scripts/install_macos_sdk.sh | |
- name: "Configure build with CMake" | |
shell: bash -l {0} | |
run: | | |
mkdir openmm/build | |
cd openmm/build | |
cmake .. \ | |
-DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \ | |
-DCMAKE_PREFIX_PATH=${CONDA_PREFIX} \ | |
-DCMAKE_C_COMPILER_LAUNCHER=ccache \ | |
-DCMAKE_CXX_COMPILER_LAUNCHER=ccache \ | |
${{ matrix.CMAKE_FLAGS }} | |
- name: "Build OpenMM" | |
shell: bash -l {0} | |
run: | | |
cd openmm/build | |
make -j2 install | |
- name: "Build Python wrappers" | |
shell: bash -l {0} | |
run: | | |
cd openmm/build | |
make -j2 PythonInstall | |
- name: "Check ccache performance" | |
shell: bash -l {0} | |
run: ccache -s | |
- name: Run example notebooks | |
shell: bash -l {0} | |
# --nbval-lax: Only check output when cell is marked | |
# https://nbval.readthedocs.io/en/latest/#Using-tags-instead-of-comments | |
run: | | |
cd openmm-cookbook | |
pytest -v --nbval-lax notebooks/cookbook |