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CI - nightly branch #338

CI - nightly branch

CI - nightly branch #338

Workflow file for this run

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