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build.yml
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name: CI
on: [push, pull_request]
env:
CI: "ON"
HOMEBREW_NO_ANALYTICS: "ON"
HOMEBREW_NO_AUTO_UPDATE: "ON"
HOMEBREW_NO_BOTTLE_SOURCE_FALLBACK: "ON"
HOMEBREW_NO_GITHUB_API: "ON"
HOMEBREW_NO_INSTALL_CLEANUP: "ON"
BUILD_DIR: _build
CMAKE_OPTIONS: >-
-DWITH_API=true
-DWITH_SDFTD3=true
-DWITH_TBLITE=true
-DWITH_MBD=true
-DWITH_TRANSPORT=true
-DFYPP_FLAGS='-n;-DTRAVIS'
-DWITH_UNIT_TESTS=true
-DWITH_CHIMES=true
-DWITH_PYTHON=true
jobs:
gcc-build:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest, macos-latest]
mpi: [nompi, openmpi]
config: [Debug]
version: [11]
include:
- os: ubuntu-latest
mpi: nompi
config: Coverage
version: 11
exclude:
- os: macos-latest
mpi: openmpi
config: Debug
version: 11
steps:
- name: Checkout code
uses: actions/checkout@v3
- name: Set up python
uses: actions/setup-python@v4
with:
python-version: '3.x'
# Note: xcode version 14.0 (default on macos-latest @ 2022-11-23) fails to link gfortran compiled
# code. Therefore, 14.1 is selected below (which seems to be installed.)
- name: Install GCC (OSX)
if: ${{ contains(matrix.os, 'macos') }}
run: |
brew install gcc@${{ matrix.version }} openblas pkg-config
ln -s /usr/local/bin/gfortran-${{ matrix.version }} /usr/local/bin/gfortran
ln -s /usr/local/bin/gcc-${{ matrix.version }} /usr/local/bin/gcc
ln -s /usr/local/bin/g++-${{ matrix.version }} /usr/local/bin/g++
echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV
xcversion select 14.1
- name: Install GCC (Linux)
if: ${{ contains(matrix.os, 'ubuntu') }}
run: |
sudo add-apt-repository ppa:ubuntu-toolchain-r/test
sudo apt-get update
sudo apt-get install -y gcc-${{ matrix.version}} gfortran-${{ matrix.version }} g++-${{ matrix.version }}
sudo update-alternatives \
--install /usr/bin/gcc gcc /usr/bin/gcc-${{ matrix.version }} 100 \
--slave /usr/bin/gfortran gfortran /usr/bin/gfortran-${{ matrix.version }} \
--slave /usr/bin/g++ g++ /usr/bin/g++-${{ matrix.version }} \
--slave /usr/bin/gcov gcov /usr/bin/gcov-${{ matrix.version }}
- name: Enable MPI build
if: contains(matrix.mpi, 'openmpi') || contains(matrix.mpi, 'mpich')
run: echo "WITH_MPI=true" >> $GITHUB_ENV
- name: Disable MPI build
if: contains(matrix.mpi, 'nompi')
run: echo "WITH_MPI=false" >> $GITHUB_ENV
- name: Set Compiler (Linux)
if: contains(matrix.os, 'ubuntu')
run: |
echo "FC=gfortran" >> $GITHUB_ENV
echo "CC=gcc" >> $GITHUB_ENV
echo "CXX=g++" >> $GITHUB_ENV
- name: Set Compiler (OSX)
if: contains(matrix.os, 'macos')
run: |
echo "FC=gfortran-${{ matrix.version }}" >> $GITHUB_ENV
echo "CC=gcc-${{ matrix.version }}" >> $GITHUB_ENV
echo "CXX=g++-${{ matrix.version }}" >> $GITHUB_ENV
- name: Check submodule commits
run: ./utils/test/check_submodule_commits
- name: Install ARPACK (Linux)
if: contains(matrix.os, 'ubuntu') && contains(matrix.mpi, 'nompi')
run: |
sudo apt-get install libarpack2-dev
echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DWITH_ARPACK=true" >> $GITHUB_ENV
- name: Install OpenMPI (OSX)
if: contains(matrix.os, 'macos') && contains(matrix.mpi, 'openmpi')
run: |
brew install open-mpi scalapack
- name: Install OpenMPI (Linux)
if: contains(matrix.os, 'ubuntu') && contains(matrix.mpi, 'openmpi')
run: |
sudo apt-get update
sudo apt-get install libopenmpi-dev libscalapack-openmpi-dev
echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DSCALAPACK_LIBRARY='scalapack-openmpi'" >> $GITHUB_ENV
echo "CMAKE_DEP_OPTIONS=-DSCALAPACK_LIBRARY='scalapack-openmpi'" >> $GITHUB_ENV
- name: Install MPICH (Linux)
if: contains(matrix.os, 'ubuntu') && contains(matrix.mpi, 'mpich')
run: |
sudo apt-get update
sudo apt-get install mpich libscalapack-mpich-dev
echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DSCALAPACK_LIBRARY='scalapack-mpich'" >> $GITHUB_ENV
echo "CMAKE_DEP_OPTIONS=-DSCALAPACK_LIBRARY='scalapack-mpich'" >> $GITHUB_ENV
- name: Install cmake
run: pip3 install cmake ninja fypp numpy
- name: Get external dependencies
run: echo "y" | ./utils/get_opt_externals ALL
- name: Set extra CMake flags (Linux)
if: contains(matrix.os, 'ubuntu')
run: |
echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DENABLE_DYNAMIC_LOADING=true" >> $GITHUB_ENV
- name: Configure build
run: >-
cmake -B _build -G Ninja
-DCMAKE_INSTALL_PREFIX=${PWD}/_install
-DCMAKE_BUILD_TYPE=${{ matrix.config }}
${CMAKE_OPTIONS}
-DWITH_MPI=${WITH_MPI}
- name: Build project
run: cmake --build ${BUILD_DIR}
- name: Run regression tests
run: |
pushd ${BUILD_DIR}
ctest -j 2 --output-on-failure
popd
- name: Install project
run: |
cmake --install ${BUILD_DIR}
- name: Create gcov reports
if: contains(matrix.config, 'Coverage')
run: ./utils/test/make_gcov_reports ${PWD} ${PWD}/_build/gcovs ${PWD}/_build/src ${PWD}/_build/app
- name: Upload coverage report
if: contains(matrix.config, 'Coverage')
uses: codecov/codecov-action@v1
with:
directory: _build/gcovs
functionalities: gcov
- name: Run integration CMake test
run: >-
CMAKE_PREFIX_PATH="${PWD}/_install:${CMAKE_PREFIX_PATH}"
./test/src/dftbp/integration/cmake/runtest.sh ${BUILD_DIR}_cmake
${CMAKE_DEP_OPTIONS}
- name: Run integration pkg-config test
run: >-
PKG_CONFIG_PATH="${PWD}/_install/lib/pkgconfig:${PKG_CONFIG_PATH}"
./test/src/dftbp/integration/pkgconfig/runtest.sh ${BUILD_DIR}_pkgconfig
intel-build:
runs-on: ${{ matrix.os }}
strategy:
fail-fast: false
matrix:
os: [ubuntu-latest]
fc: [ifx]
cc: [icx]
env:
FC: ${{ matrix.fc }}
CC: ${{ matrix.cc }}
WITH_MPI: false
APT_PACKAGES: >-
intel-oneapi-compiler-fortran
intel-oneapi-compiler-dpcpp-cpp
intel-oneapi-mkl
intel-oneapi-mkl-devel
CMAKE_OPTIONS: >-
-DCMAKE_BUILD_TYPE=RelWithDebInfo
-DWITH_API=true
-DWITH_SDFTD3=true
-DWITH_MBD=true
-DWITH_TRANSPORT=true
-DFYPP_FLAGS='-DTRAVIS'
steps:
- name: Checkout code
uses: actions/checkout@v3
- name: Setup Python
uses: actions/setup-python@v4
with:
python-version: 3.x
- name: Add Intel repository
if: contains(matrix.os, 'ubuntu')
run: |
wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
sudo apt-get update
- name: Install Intel oneAPI compiler
if: contains(matrix.os, 'ubuntu')
run: |
sudo apt-get update
sudo apt-get install ${APT_PACKAGES}
source /opt/intel/oneapi/setvars.sh
printenv >> $GITHUB_ENV
- name: Install cmake
run: pip3 install cmake ninja fypp numpy
- name: Get external dependencies
run: echo "y" | ./utils/get_opt_externals ALL
- name: Set extra CMake flags (Linux)
run: |
echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DBUILD_SHARED_LIBS=true -DENABLE_DYNAMIC_LOADING=true" >> $GITHUB_ENV
- name: Configure build
run: >-
cmake -B _build -G Ninja
-DCMAKE_INSTALL_PREFIX=${PWD}/_install
-DCMAKE_BUILD_TYPE=Debug
${CMAKE_OPTIONS}
-DWITH_MPI=${WITH_MPI}
- name: Build project
run: cmake --build ${BUILD_DIR}
- name: Run regression tests
run: |
pushd ${BUILD_DIR}
ctest -j 2 --output-on-failure
popd
- name: Install project
run: |
cmake --install ${BUILD_DIR}