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Update workflow for building wheels #463

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Update workflow for building wheels

Update workflow for building wheels #463

Workflow file for this run

.github/workflows/build.yml at 35a940b
name: CI
on: [push, pull_request]
env:
BUILD_DIR: _build
jobs:
build:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
build: [meson, cmake, fpm]
build-type: [debug]
compiler: [gnu]
version: [10]
include:
- os: ubuntu-20.04
build: cmake
build-type: debug
compiler: gnu
version: 8
- os: macos-13
build: cmake
build-type: debug
compiler: gnu
version: 10
- os: ubuntu-latest
build: meson
build-type: coverage
compiler: gnu
version: 9
- os: macos-13
build: meson
build-type: debug
compiler: gnu
version: 10
- os: ubuntu-latest
build: meson
build-type: debug
compiler: gnu
version: 11
- os: ubuntu-20.04
build: meson
build-type: debug
compiler: intel
version: 2021.2.0
defaults:
run:
shell: ${{ matrix.shell || 'bash -l {0}' }}
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@v4
- name: Install GCC (OSX)
if: ${{ contains(matrix.os, 'macos') && matrix.compiler == 'gnu' }}
run: |
brew install gcc@${{ env.GCC_V }}
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++
- 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-lapack
mingw-w64-x86_64-cmake
mingw-w64-x86_64-meson
mingw-w64-x86_64-ninja
- name: Install dependencies
if: ${{ ! contains(matrix.os, 'windows') }}
uses: mamba-org/setup-micromamba@v1
with:
environment-file: assets/ci/build-env.yaml
- 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: ${{ matrix.compiler == 'intel' }}
id: cache-install
uses: actions/cache@v4
with:
path: /opt/intel/oneapi
key: install-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}
- name: Install Intel
if: ${{ contains(matrix.compiler, 'intel') && steps.cache-install.outputs.cache-hit != 'true' }}
run: |
bash assets/ci/setup-intel.sh
- name: Setup Intel oneAPI environment
if: ${{ matrix.compiler == 'intel' }}
run: |
source /opt/intel/oneapi/setvars.sh
printenv >> $GITHUB_ENV
- 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:
COVERAGE: ${{ matrix.build-type == 'coverage' }}
- 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 s-dftd3
-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 s-dftd3
-t 2
--benchmark
- name: Run unit tests (ctest)
if: ${{ matrix.build == 'cmake' }}
run: |
ctest --output-on-failure --parallel 2
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 ${{ env.BUILD_DIR }} install
echo "DFTD3_PREFIX=$PWD/_dist" >> $GITHUB_ENV
- name: Create package
if: ${{ matrix.build == 'meson' }}
run: |
tar cvf ${{ env.OUTPUT }} _dist
xz -T0 ${{ env.OUTPUT }}
echo "DFTD3_OUTPUT=${{ env.OUTPUT }}.xz" >> $GITHUB_ENV
env:
OUTPUT: s-dftd3-${{ matrix.compiler }}-${{ matrix.version }}-${{ matrix.os }}.tar
- name: Upload package
if: ${{ matrix.build == 'meson' && matrix.build-type != 'coverage' }}
uses: actions/upload-artifact@v4
with:
name: ${{ env.DFTD3_OUTPUT }}
path: ${{ env.DFTD3_OUTPUT }}
- name: Upload coverage report
if: ${{ matrix.build-type == 'coverage' }}
uses: codecov/codecov-action@v5
with:
token: ${{ secrets.CODECOV_TOKEN }}
python:
needs:
- build
runs-on: ${{ matrix.os }}
defaults:
run:
shell: bash -l {0}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
gcc_v: [10]
python_v: ['3.8', '3.9', '3.10', '3.11', '3.12']
env:
FC: gfortran
CC: gcc
GCC_V: ${{ matrix.gcc_v }}
PYTHON_V: ${{ matrix.python_v }}
OMP_NUM_THREADS: 2,1
DFTD3_OUTPUT: s-dftd3-gnu-${{ matrix.gcc_v }}-${{ matrix.os }}.tar.xz
steps:
- name: Checkout code
uses: actions/checkout@v4
- run: pip3 install coverage
- name: Install dependencies
uses: mamba-org/setup-micromamba@v1
with:
environment-file: assets/ci/python-env.yaml
create-args: |
python=${{ matrix.python_v }}
- name: Install GCC (OSX)
if: ${{ contains(matrix.os, 'macos') }}
run: |
ln -s /usr/local/bin/gfortran-${{ 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++
- 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: Download package
uses: actions/download-artifact@v4
with:
name: ${{ env.DFTD3_OUTPUT }}
- name: Unpack package
run: |
tar xvf ${{ env.DFTD3_OUTPUT }}
echo "DFTD3_PREFIX=$PWD/_dist" >> $GITHUB_ENV
- name: Copy parameter file
run: |
cp assets/parameters.toml python/dftd3
- name: Install Python extension module (pip)
run: pip3 install . -vv
working-directory: python
env:
PKG_CONFIG_PATH: ${{ env.PKG_CONFIG_PATH }}:${{ env.DFTD3_PREFIX }}/lib/pkgconfig
- name: Test Python API
run: pytest --pyargs dftd3 --cov=dftd3 --cov-report term --cov-report xml:coverage.xml -vv
env:
LD_LIBRARY_PATH: ${{ env.LD_LIBRARY_PATH }}:${{ env.DFTD3_PREFIX }}/lib
DYLD_LIBRARY_PATH: ${{ env.DYLD_LIBRARY_PATH }}:${{ env.DFTD3_PREFIX }}/lib
- name: Upload coverage report
uses: codecov/codecov-action@v5
with:
token: ${{ secrets.CODECOV_TOKEN }}