[WIP] Fix CI #336
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name: ci | |
on: | |
push: | |
branches: | |
- "master" | |
pull_request: | |
branches: | |
- "master" | |
defaults: | |
run: | |
shell: bash -l {0} | |
jobs: | |
test: | |
runs-on: ${{ matrix.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
os: | |
- macOS-latest | |
- ubuntu-20.04 | |
python-version: | |
- "3.8" | |
- "3.9" | |
env: | |
CI_OS: ${{ matrix.os }} | |
PYVER: ${{ matrix.python-version }} | |
PACKAGE: forcebalance | |
steps: | |
- name: Checkout | |
uses: actions/checkout@v4 | |
- name: Set up conda environment | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
environment-file: devtools/conda-envs/test_env.yaml | |
create-args: >- # beware the >- instead of |, we don't split on newlines but on spaces | |
python=${{ matrix.python-version }} | |
- name: Additional info about the build | |
shell: bash | |
run: | | |
uname -a | |
df -h | |
ulimit -a | |
- name: Environment Information | |
run: | | |
conda info --all | |
conda list | |
# Need to replace ndcctools with this block | |
# - name: Install Work Queue | |
# run: | | |
# wget https://raw.githubusercontent.com/leeping/forcebalance/master/tools/install-cctools.sh | |
# bash install-cctools.sh | |
# echo "Checking for Work Queue import; if successful, no message will be printed" | |
# python -c "import work_queue" | |
# export PATH="$GITHUB_WORKSPACE/opt/cctools/current/bin:$PATH" | |
- name: Install Tinker | |
run: | | |
if [[ "$CI_OS" == 'ubuntu-latest' ]]; then | |
wget https://dasher.wustl.edu/tinker/downloads/bin-linux-8.8.3.tar.gz -O tinker.tar.gz | |
fi | |
if [[ "$CI_OS" == 'macOS-latest' ]]; then | |
wget https://dasher.wustl.edu/tinker/downloads/bin-macos-8.8.3.tar.gz -O tinker.tar.gz | |
fi | |
tar xvzf tinker.tar.gz &> untar.log | |
mkdir -p $GITHUB_WORKSPACE/opt/tinker/8.8.3 | |
if [[ "$CI_OS" == 'ubuntu-latest' ]]; then | |
mv bin-linux $GITHUB_WORKSPACE/opt/tinker/8.8.3/bin | |
fi | |
if [[ "$CI_OS" == 'macOS-latest' ]]; then | |
mv bin-macos $GITHUB_WORKSPACE/opt/tinker/8.8.3/bin | |
fi | |
echo "$GITHUB_WORKSPACE/opt/tinker/8.8.3/bin" >> $GITHUB_PATH | |
- name: Install Gromacs | |
run: | | |
wget http://ftp.gromacs.org/pub/gromacs/gromacs-5.1.5.tar.gz | |
tar xvzf gromacs-5.1.5.tar.gz | |
cd gromacs-5.1.5 | |
cp -r cmake cmake_s | |
cd cmake | |
cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_DOUBLE=ON -DGMX_BUILD_OWN_FFTW=ON .. | |
make -j 8 && make install | |
cd ../cmake_s | |
cmake -DCMAKE_INSTALL_PREFIX=$GITHUB_WORKSPACE/opt/gromacs/5.1.5 -DGMX_BUILD_OWN_FFTW=ON .. | |
make -j 8 && make install | |
cd .. | |
. $GITHUB_WORKSPACE/opt/gromacs/5.1.5/bin/GMXRC.bash | |
echo "$GITHUB_WORKSPACE/opt/gromacs/5.1.5/bin" >> $GITHUB_PATH | |
which gmx | |
which gmx_d | |
- name: Extract data archives | |
run: | | |
cd studies/001_water_tutorial | |
tar xvjf targets.tar.bz2 | |
cd ../../ | |
- name: Install package | |
run: | | |
python -m pip install --no-deps . | |
python -c "import forcebalance; print(forcebalance.__version__)" | |
- name: Run tests | |
run: | | |
pytest -vx --cov=forcebalance --cov-config=setup.cfg --durations=0 --cov-report=xml -k "not TestEvaluatorBromineStudy" -k continue src/tests/ | |
- name: Run water study | |
run: | | |
cd studies/001_water_tutorial | |
tar xvjf targets.tar.bz2 | |
ForceBalance very_simple.in | |
cd ../../ | |
- name: Codecov | |
uses: codecov/codecov-action@v3 | |
with: | |
file: ./coverage.xml | |
fail_ci_if_error: false |