Add more D3(BJ) parametrizations #399
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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-12 | |
build: cmake | |
build-type: debug | |
compiler: gnu | |
version: 10 | |
- os: ubuntu-latest | |
build: meson | |
build-type: coverage | |
compiler: gnu | |
version: 9 | |
- os: macos-12 | |
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@v4 | |
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 }}-${{ matrix.os }}.tar.xz | |
steps: | |
- name: Checkout code | |
uses: actions/checkout@v4 | |
- name: Install dependencies | |
uses: mamba-org/setup-micromamba@v1 | |
with: | |
environment-file: assets/ci/python-env.yaml | |
create-args: | | |
python=${{ 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 -vv | |
env: | |
LD_LIBRARY_PATH: ${{ env.LD_LIBRARY_PATH }}:${{ env.DFTD3_PREFIX }}/lib | |
DYLD_LIBRARY_PATH: ${{ env.DYLD_LIBRARY_PATH }}:${{ env.DFTD3_PREFIX }}/lib | |
- run: pip3 install coverage | |
- name: Upload coverage report | |
uses: codecov/codecov-action@v4 |