Merge pull request #649 from ATM-Jahid/bump-py #516
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| name: Build | |
| # Controls when the action will run. | |
| on: | |
| # Triggers the workflow on push or pull request events but only for the public branch | |
| push: | |
| branches: [ public ] | |
| pull_request: | |
| branches: [ public ] | |
| # Allows you to run this workflow manually from the Actions tab | |
| workflow_dispatch: | |
| # A workflow run is made up of one or more jobs that can run sequentially or in parallel | |
| jobs: | |
| # This workflow contains a single job called "build" | |
| build: | |
| # The type of runner that the job will run on | |
| runs-on: ubuntu-latest | |
| strategy: | |
| matrix: | |
| arch: [ linux_x86_64_gfortran, linux_x86_64_gfortran_openmp ] | |
| gcc_version: [ 9 ] | |
| have_gap: [ 0, 1 ] | |
| have_scalapack: [ 0 ] | |
| include: | |
| - arch: linux_x86_64_gfortran_openmp | |
| gcc_version: 10 | |
| have_gap: 1 | |
| have_scalapack: 0 | |
| - arch: linux_x86_64_gfortran_openmpi+openmp | |
| gcc_version: 9 | |
| have_gap: 1 | |
| have_scalapack: 1 | |
| # Steps represent a sequence of tasks that will be executed as part of the job | |
| steps: | |
| # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it | |
| - uses: actions/checkout@v3 | |
| with: | |
| submodules: 'recursive' | |
| - name: Install dependencies | |
| env: | |
| QUIP_ARCH: ${{ matrix.arch }} | |
| HAVE_GAP: ${{ matrix.have_gap }} | |
| HAVE_SCALAPACK: ${{ matrix.have_scalapack }} | |
| gcc_version: ${{ matrix.gcc_version }} | |
| run: | | |
| sudo apt-get update -y | |
| sudo apt-get install -y gfortran libblas-dev liblapack-dev \ | |
| openmpi-bin libopenmpi-dev netcdf-bin libnetcdf-dev libhdf5-serial-dev \ | |
| python3-numpy | |
| if [[ "$HAVE_SCALAPACK" == 1 ]]; then | |
| sudo apt-get install -y libscalapack-openmpi-dev | |
| fi | |
| if [[ "$gcc_version" == 10 ]]; then | |
| # compilers explicitly pointing to gcc-10 | |
| export F77=gfortran-10 | |
| export F90=gfortran-10 | |
| export F95=gfortran-10 | |
| export CC=gcc-10 | |
| export CPLUSPLUS=g++-10 | |
| fi | |
| # substitute for make config | |
| - name: Include Config | |
| env: | |
| QUIP_ARCH: ${{ matrix.arch }} | |
| HAVE_SCALAPACK: ${{ matrix.have_scalapack }} | |
| run: | | |
| mkdir -p build/${QUIP_ARCH} | |
| if [[ "$HAVE_SCALAPACK" == 1 ]]; then | |
| cp -v .github/workflows/Makefile.openmpi+openmp.inc build/${QUIP_ARCH}/Makefile.inc | |
| elif [[ "$gcc_version" == 10 ]]; then | |
| cp -v .github/workflows/Makefile.gcc10.inc build/${QUIP_ARCH}/Makefile.inc | |
| else | |
| # gcc-9 is the default one in github actions containers (last checked: 2021 Aug) | |
| cp -v .github/workflows/Makefile.inc build/${QUIP_ARCH}/Makefile.inc | |
| fi | |
| - name: Build QUIP | |
| env: | |
| QUIP_ARCH: ${{ matrix.arch }} | |
| HAVE_GAP: ${{ matrix.have_gap }} | |
| HAVE_SCALAPACK: ${{ matrix.have_scalapack }} | |
| run: | | |
| make | |
| make libquip | |
| make quippy | |
| make install-quippy | |
| # Uncomment to get SSH access for testing | |
| # - name: Setup tmate session | |
| # if: failure() | |
| # uses: mxschmitt/action-tmate@v3 | |
| - name: Test QUIP | |
| env: | |
| QUIP_ARCH: ${{ matrix.arch }} | |
| HAVE_GAP: ${{ matrix.have_gap }} | |
| HAVE_SCALAPACK: ${{ matrix.have_scalapack }} | |
| run: | | |
| export QUIP_ROOT=$PWD | |
| ulimit -n 256 | |
| make test | |
| # Builds the QUIP docs webpage image. This only happens ON the public | |
| # branch, after tests pass and pull requests are completed | |
| docs: | |
| runs-on: ubuntu-latest | |
| needs: build | |
| if: github.ref == 'refs/heads/public' | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Build documentation | |
| run: | | |
| sudo apt-get install -y libgsl0-dev libxpm-dev pandoc | |
| pip install sphinx sphinx-rtd-theme nbsphinx numpydoc pygments==2.5.2 nbconvert[execute] ipython | |
| # FIXME: currently we use the released version of quippy package to build docs, | |
| # would be better to cache wheel from step above | |
| pip install quippy-ase | |
| cd doc | |
| python -m sphinx . _build/html | |
| - name: Deploy documentation | |
| uses: peaceiris/actions-gh-pages@v3 | |
| with: | |
| github_token: ${{ secrets.GITHUB_TOKEN }} | |
| publish_dir: doc/_build/html | |
| # Builds the QUIP docker image. This takes about 1h 20min | |
| # this only happens ON the public branch, after pull requests | |
| # are completed | |
| docker: | |
| runs-on: ubuntu-latest | |
| needs: build # depends on the previous matrix jobs to succeed | |
| if: github.ref == 'refs/heads/public' | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Log in to Docker Hub | |
| uses: docker/login-action@v2 | |
| with: | |
| username: ${{ secrets.DOCKER_USERNAME }} | |
| password: ${{ secrets.DOCKER_PASSWORD }} | |
| # with dev tag for now | |
| - name: Build quip | |
| run: | | |
| docker build --tag libatomsquip/quip:public docker | |
| docker push libatomsquip/quip:public |