flare.yml

# Adapted from: https://github.com/satu0king/Github-Documentation-With-Doxygen
# This is a basic workflow to help you get started with Actions

name: flare

on: [push, pull_request]

jobs:
  # This workflow contains a single job called "build"
  build:
    strategy:
      matrix:
        omp: [OFF, ON]
        lapack: [OFF, ON]
        python-version: ["3.8"]
    name: "(OpenMP, Lapack, Python) ="

    # The type of runner that the job will run on
    runs-on: ubuntu-latest

    env:
      BUILD_DIR: build_${{ matrix.omp }}_${{ matrix.lapack }}
      CC: gcc-9
      CXX: g++-9

    # 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@v4
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}

    # - name: Build
    #   run: |
    #     sudo apt install liblapacke liblapacke-dev libopenmpi-dev
    #     mkdir ${BUILD_DIR}
    #     cd ${BUILD_DIR}

    #     if [ "${{ matrix.omp }}" = "ON" ]; then
    #       unset NO_OMP
    #     else
    #       export NO_OMP=1
    #     fi

    #     if [ "${{ matrix.lapack }}" = "ON" ]; then
    #       unset NO_LAPACK
    #     else
    #       export NO_LAPACK=1
    #     fi

    #     echo "OpenMP ${{ matrix.omp }}"
    #     echo "Lapack ${{ matrix.lapack }}"

    #     cmake ..
    #     cmake --build . -j4
    #     # cp _C_flare* ../flare/bffs/sgp
    #     cd ctests 
    #     ./tests

    # - name: Install LAMMPS
    #   run: |
    #     git clone --depth 1 https://github.com/lammps/lammps.git lammps

    #     cd lammps/src
    #     cp pair_hybrid.* pair_lj_cut.* ..
    #     rm pair_*.cpp pair_*.h
    #     mv ../pair_hybrid.* ../pair_lj_cut.* .
    #     cp MANYBODY/pair_tersoff.* .
    #     rm MANYBODY/pair_*.*
    #     rm MANYBODY/fix_*.*
    #     mv pair_tersoff.* MANYBODY/
    #     cp KOKKOS/pair_kokkos.* .
    #     rm KOKKOS/pair_*.*
    #     mv pair_kokkos.* KOKKOS/
    #     cd ../..

    #     cd lammps_plugins
    #     ./install.sh $(pwd)/../lammps
    #     cd ..
    #     sudo cp -r ${BUILD_DIR}/External/Eigen3/Eigen /usr/include
    #     cd lammps
    #     mkdir build
    #     cd build
    #     cmake ../cmake -DPKG_KOKKOS=ON -DKokkos_ENABLE_OPENMP=ON -DPKG_MANYBODY=ON
    #     make -j4

    - name: Pip install
      run: |
          pip install -e .
          # pip install -v -C cmake.define.CMAKE_PREFIX_PATH=$CONDA_PREFIX .[docs,tests]
          pip show mir-flare

    - name: Patch ASE
      run: |
        ase_file="$(dirname $(python3 -c 'import ase; print(ase.__file__)'))/calculators/lammpsrun.py"
        sed -i 's/line.startswith(_custom_thermo_mark)/line.strip\(\).startswith\("Step"\)/g' $ase_file

    - name: Run tests
      run: |
        # export lmp=$(pwd)/lammps/build/lmp
        cd tests
        pytest

    # - name: Run LAMMPS tests with Kokkos
    #   run: |
    #     export lmp="$(pwd)/lammps/build/lmp -k on t 4 -sf kk -pk kokkos newton on neigh full"
    #     cd tests
    #     pytest test_lammps.py

    # - name: Run tutorial
    #   run: |
    #     pip install -U jupyter nbconvert
    #     cp tutorials/sparse_gp_tutorial.ipynb tutorial.ipynb
    #     jupyter nbconvert --to script tutorial.ipynb
    #     sed -i '/^get_ipython()/s/^/# /' tutorial.py
    #     sed -i '/^plt/s/^/# /' tutorial.py
    #     wget http://quantum-machine.org/gdml/data/npz/md17_aspirin.npz
    #     wget https://www.ctcms.nist.gov/potentials/Download/1999--Mishin-Y-Farkas-D-Mehl-M-J-Papaconstantopoulos-D-A--Al/2/Al99.eam.alloy
    #     python tutorial.py
    #     rm Al* aluminum.txt aspirin.txt md17_aspirin.npz tutorial.ipynb tutorial.py

    # - name: Install Sphinx and Breathe
    #   run: |
    #     sudo apt-get update
    #     sudo apt-get install python3-sphinx python3-sphinx-rtd-theme python3-breathe python3-nbsphinx

    # - name: Run Doxygen
    #   uses: mattnotmitt/doxygen-action@v1.9.8
    #   with:
    #     # Path to Doxyfile
    #     doxyfile-path: "./Doxyfile" # default is ./Doxyfile
    #     # Working directory
    #     working-directory: "./docs" # default is .

    # - name: Run Sphinx
    #   run: |
    #     export PYTHONPATH=$PYTHONPATH:$PWD/lammps/python
    #     cd docs
    #     pwd
    #     ls
    #     make html

    # - name: Publish the docs
    #   uses: peaceiris/actions-gh-pages@v4
    #   with:
    #     github_token: ${{ secrets.GITHUB_TOKEN }}
    #     # Default Doxyfile build documentation to html directory.
    #     # Change the directory if changes in Doxyfile
    #     publish_dir: ./docs/build/html
    #   if: github.event_name == 'pull_request' && matrix.lapack == 'on' && matrix.omp == 'on'