Preparation for CEH including Workflow update, CN changes, JSON outpu… #15
Workflow file for this run
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name: CI | |
on: [push, pull_request] | |
env: | |
BUILD_DIR: _build | |
PIP_PACKAGES: >- | |
meson | |
cmake | |
ninja | |
gcovr | |
PIP_EXTRAS: >- | |
pkgconfig | |
pytest | |
pytest-cov | |
cffi | |
numpy | |
ase | |
matplotlib==3.4.2 | |
qcelemental | |
MACOS_BASEKIT_URL: >- | |
https://registrationcenter-download.intel.com/akdlm/irc_nas/17969/m_BaseKit_p_2021.3.0.3043.dmg | |
MACOS_HPCKIT_URL: >- | |
https://registrationcenter-download.intel.com/akdlm/irc_nas/17890/m_HPCKit_p_2021.3.0.3226_offline.dmg | |
LINUX_INTEL_COMPONENTS: >- | |
intel-oneapi-compiler-fortran-2021.2.0 | |
intel-oneapi-compiler-dpcpp-cpp-and-cpp-classic-2021.2.0 | |
intel-oneapi-mkl-2021.2.0 | |
intel-oneapi-mkl-devel-2021.2.0 | |
jobs: | |
build: | |
runs-on: ${{ matrix.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
os: [ubuntu-latest] | |
build: [meson, cmake] | |
build-type: [debug] | |
compiler: [gnu] | |
version: [10] | |
include: | |
- os: macos-13 | |
build: meson | |
build-type: debug | |
compiler: gnu | |
version: 10 | |
- os: ubuntu-latest | |
build: meson | |
build-type: coverage | |
compiler: gnu | |
version: 10 | |
- os: macos-13 | |
build: cmake | |
build-type: debug | |
compiler: gnu | |
version: 10 | |
- os: ubuntu-latest | |
build: meson | |
build-type: debug | |
compiler: gnu | |
version: 11 | |
- os: ubuntu-latest | |
build: meson | |
build-type: debug | |
compiler: intel | |
version: 2021.2.0 | |
# - os: windows-latest | |
# build: meson | |
# build-type: debug | |
# compiler: gnu | |
# shell: msys2 {0} | |
defaults: | |
run: | |
shell: ${{ matrix.shell || 'bash' }} | |
env: | |
FC: ${{ matrix.compiler == 'intel' && 'ifort' || 'gfortran' }} | |
CC: ${{ matrix.compiler == 'intel' && 'icc' || 'gcc' }} | |
GCC_V: ${{ matrix.version }} | |
PYTHON_V: 3.8 | |
steps: | |
- name: Checkout code | |
uses: actions/checkout@v3 | |
- uses: actions/setup-python@v4 | |
with: | |
python-version: ${{ env.PYTHON_V }} | |
- name: Install GCC (OSX) | |
if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }} | |
run: | | |
brew install gcc@${{ env.GCC_V }} openblas | |
rm /usr/local/bin/gfortran | |
ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran | |
ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc | |
ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++ | |
echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV | |
- name: Install GCC (Linux) | |
if: ${{ contains(matrix.os, 'ubuntu') && matrix.compiler == 'gnu' }} | |
run: | | |
sudo add-apt-repository ppa:ubuntu-toolchain-r/test | |
sudo apt-get update | |
sudo apt-get install -y gcc-${{ env.GCC_V}} gfortran-${{ env.GCC_V }} | |
sudo update-alternatives \ | |
--install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 \ | |
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} \ | |
--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }} | |
- name: Install GCC (Windows) | |
if: ${{ contains(matrix.os, 'windows') && matrix.compiler == 'gnu' }} | |
uses: msys2/setup-msys2@v2 | |
with: | |
msystem: MINGW64 | |
update: false | |
install: >- | |
git | |
mingw-w64-x86_64-gcc-fortran | |
mingw-w64-x86_64-openblas | |
mingw-w64-x86_64-lapack | |
mingw-w64-x86_64-cmake | |
mingw-w64-x86_64-meson | |
mingw-w64-x86_64-ninja | |
- name: Install fpm | |
if: ${{ matrix.build == 'fpm' }} | |
uses: fortran-lang/setup-fpm@v4 | |
with: | |
fpm-version: 'v0.3.0' | |
- name: Prepare for cache restore | |
if: ${{ matrix.compiler == 'intel' }} | |
run: | | |
sudo mkdir -p /opt/intel | |
sudo chown $USER /opt/intel | |
- name: Cache Intel install | |
if: ${{ matrix.compiler == 'intel' }} | |
id: cache-install | |
uses: actions/cache@v2 | |
with: | |
path: /opt/intel/oneapi | |
key: install-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }} | |
- name: Install Intel (Linux) | |
if: ${{ contains(matrix.os, 'ubuntu') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }} | |
run: | | |
wget https://apt.repos.intel.com/intel-gpg-keys/${{ env.KEY }} | |
sudo apt-key add ${{ env.KEY }} | |
rm ${{ env.KEY }} | |
echo "deb https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list | |
sudo apt-get update | |
sudo apt-get install ${{ env.PKG }} | |
env: | |
KEY: GPG-PUB-KEY-INTEL-SW-PRODUCTS-2023.PUB | |
PKG: ${{ env.LINUX_INTEL_COMPONENTS }} | |
- name: Install Intel BaseKit (OSX) | |
if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }} | |
run: | | |
curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5 | |
hdiutil attach ${{ env.OUT }} | |
if [ -z "$COMPONENTS" ]; then | |
sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=. | |
installer_exit_code=$? | |
else | |
sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=. | |
installer_exit_code=$? | |
fi | |
hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet | |
exit $installer_exit_code | |
env: | |
OUT: webimage-base.dmg | |
URL: ${{ env.MACOS_BASEKIT_URL }} | |
COMPONENTS: intel.oneapi.mac.mkl.devel | |
- name: Install Intel HPCKit (OSX) | |
if: ${{ contains(matrix.os, 'macos') && contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }} | |
run: | | |
curl --output ${{ env.OUT }} --url "$URL" --retry 5 --retry-delay 5 | |
hdiutil attach ${{ env.OUT }} | |
if [ -z "$COMPONENTS" ]; then | |
sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --eula=accept --continue-with-optional-error=yes --log-dir=. | |
installer_exit_code=$? | |
else | |
sudo /Volumes/"$(basename "$URL" .dmg)"/bootstrapper.app/Contents/MacOS/bootstrapper -s --action install --components="$COMPONENTS" --eula=accept --continue-with-optional-error=yes --log-dir=. | |
installer_exit_code=$? | |
fi | |
hdiutil detach /Volumes/"$(basename "$URL" .dmg)" -quiet | |
exit $installer_exit_code | |
env: | |
OUT: webimage-hpc.dmg | |
URL: ${{ env.MACOS_HPCKIT_URL }} | |
COMPONENTS: all | |
- name: Setup Intel oneAPI environment | |
if: ${{ matrix.compiler == 'intel' }} | |
run: | | |
source /opt/intel/oneapi/setvars.sh | |
printenv >> $GITHUB_ENV | |
- name: Install build and test dependencies | |
if: ${{ ! contains(matrix.os, 'windows') }} | |
run: pip3 install ${{ env.PIP_PACKAGES }} ${{ env.PIP_EXTRAS }} | |
- name: Configure build (meson) | |
if: ${{ matrix.build == 'meson' }} | |
run: >- | |
meson setup ${{ env.BUILD_DIR }} | |
--buildtype=debug | |
--prefix=$PWD/_dist | |
--libdir=lib | |
--warnlevel=0 | |
-Db_coverage=${{ env.COVERAGE }} | |
${{ env.MESON_ARGS }} | |
env: | |
COVERAGE: ${{ matrix.build-type == 'coverage' }} | |
MESON_ARGS: >- | |
${{ matrix.compiler == 'intel' && '-Dfortran_link_args=-qopenmp -Dapi=false' || '' }} | |
${{ contains(matrix.os, 'macos') && '-Dlapack=openblas' || '' }} | |
${{ contains(matrix.os, 'windows') && '-Dfortran_link_args=-Wl,--allow-multiple-definition' || '' }} | |
- name: Configure build (CMake) | |
if: ${{ matrix.build == 'cmake' }} | |
run: >- | |
cmake -B${{ env.BUILD_DIR }} | |
-GNinja | |
-DCMAKE_BUILD_TYPE=Debug | |
-DCMAKE_INSTALL_PREFIX=$PWD/_dist | |
-DCMAKE_INSTALL_LIBDIR=lib | |
- name: Build library (fpm) | |
if: ${{ matrix.build == 'fpm' }} | |
run: fpm build | |
- name: Build library | |
if: ${{ matrix.build != 'fpm' }} | |
run: ninja -C ${{ env.BUILD_DIR }} | |
- name: Run unit tests (fpm) | |
if: ${{ matrix.build == 'fpm' }} | |
run: fpm test | |
- name: Run unit tests (meson) | |
if: ${{ matrix.build == 'meson' }} | |
run: >- | |
meson test | |
-C ${{ env.BUILD_DIR }} | |
--print-errorlogs | |
--no-rebuild | |
--num-processes 1 | |
--suite tblite | |
-t 2 | |
env: | |
OMP_NUM_THREADS: 1,2,1 | |
- name: Run benchmarks | |
if: ${{ matrix.build == 'meson' }} | |
run: >- | |
meson test | |
-C ${{ env.BUILD_DIR }} | |
--print-errorlogs | |
--no-rebuild | |
--num-processes 1 | |
--suite tblite | |
-t 2 | |
--benchmark | |
- name: Run unit tests (ctest) | |
if: ${{ matrix.build == 'cmake' }} | |
run: | | |
ctest --output-on-failure --parallel 2 -R '^tblite/' | |
working-directory: ${{ env.BUILD_DIR }} | |
env: | |
OMP_NUM_THREADS: 1,2,1 | |
- name: Create coverage report | |
if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }} | |
run: | |
ninja -C ${{ env.BUILD_DIR }} coverage | |
- name: Install project | |
if: ${{ matrix.build != 'fpm' }} | |
run: | | |
ninja -C ${{ env.BUILD_DIR }} install | |
echo "TBLITE_PREFIX=$PWD/_dist" >> $GITHUB_ENV | |
- name: Create package | |
if: ${{ matrix.build == 'meson' }} | |
run: | | |
tar cvf ${{ env.OUTPUT }} _dist | |
xz -T0 ${{ env.OUTPUT }} | |
echo "TBLITE_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV | |
env: | |
OUTPUT: tblite-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar | |
- name: Upload package | |
if: ${{ matrix.build == 'meson' && matrix.build-type != 'coverage' }} | |
uses: actions/upload-artifact@v2 | |
with: | |
name: ${{ env.TBLITE_OUTPUT }} | |
path: ${{ env.TBLITE_OUTPUT }} | |
- name: Upload coverage report | |
if: ${{ matrix.build == 'meson' && matrix.build-type == 'coverage' }} | |
uses: codecov/codecov-action@v3 | |
with: | |
token: ${{ secrets.CODECOV_TOKEN }} | |
python: | |
needs: | |
- build | |
runs-on: ${{ matrix.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
os: [ubuntu-latest] | |
gcc_v: [10] | |
python_v: ['3.7', '3.8', '3.9'] | |
include: | |
- os: macos-13 | |
gcc_v: 10 | |
python_v: '3.9' | |
env: | |
FC: gfortran | |
CC: gcc | |
GCC_V: ${{ matrix.gcc_v }} | |
PYTHON_V: ${{ matrix.python_v }} | |
OMP_NUM_THREADS: 2,1 | |
TBLITE_OUTPUT: tblite-gnu-${{ matrix.gcc_v }}-${{ matrix.os }}.tar.xz | |
steps: | |
- name: Checkout code | |
uses: actions/checkout@v3 | |
- uses: actions/setup-python@v4 | |
with: | |
python-version: ${{ matrix.python_v }} | |
- name: Install GCC (OSX) | |
if: ${{ contains(matrix.os, 'macos') }} | |
run: | | |
brew install gcc@${{ env.GCC_V }} openblas | |
rm /usr/local/bin/gfortran | |
ln -s /usr/local/bin/gfortran-${{ env.GCC_V }} /usr/local/bin/gfortran | |
ln -s /usr/local/bin/gcc-${{ env.GCC_V }} /usr/local/bin/gcc | |
ln -s /usr/local/bin/g++-${{ env.GCC_V }} /usr/local/bin/g++ | |
echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV | |
- name: Install GCC (Linux) | |
if: ${{ contains(matrix.os, 'ubuntu') }} | |
run: >- | |
sudo update-alternatives | |
--install /usr/bin/gcc gcc /usr/bin/gcc-${{ env.GCC_V }} 100 | |
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ env.GCC_V }} | |
--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ env.GCC_V }} | |
- name: Install meson and test dependencies | |
run: pip3 install ${{ env.PIP_EXTRAS }} | |
- name: Download package | |
uses: actions/download-artifact@v2 | |
with: | |
name: ${{ env.TBLITE_OUTPUT }} | |
- name: Unpack package | |
run: | | |
tar xvf ${{ env.TBLITE_OUTPUT }} | |
echo "TBLITE_PREFIX=$PWD/_dist" >> $GITHUB_ENV | |
- name: Install Python extension module (pip) | |
run: pip3 install . --user | |
working-directory: python | |
env: | |
PKG_CONFIG_PATH: ${{ env.PKG_CONFIG_PATH }}:${{ env.TBLITE_PREFIX }}/lib/pkgconfig | |
- name: Test Python API | |
run: pytest --pyargs tblite --cov=tblite -vv | |
env: | |
LD_LIBRARY_PATH: ${{ env.LD_LIBRARY_PATH }}:${{ env.TBLITE_PREFIX }}/lib | |
DYLD_LIBRARY_PATH: ${{ env.DYLD_LIBRARY_PATH }}:${{ env.TBLITE_PREFIX }}/lib | |
- name: Upload coverage report | |
uses: codecov/codecov-action@v3 | |
with: | |
token: ${{ secrets.CODECOV_TOKEN }} |