pytests.yaml

name: FitSNAP Pytests

on:
  push:
    branches: [master]

jobs:
  build:
    strategy:
      matrix:
        os: [macos-latest, ubuntu-latest]
        test: [mpi, quad, eme, xyz, neme, spin, pace]
      max-parallel: 20
    runs-on: ${{ matrix.os }}

    steps:
    - uses: actions/checkout@v2
    - name: Load Mac Env
      if: matrix.os == 'macos-latest'
      run: |
        brew install openmpi
        brew install cmake
    - name: Load Ubuntu Env
      if: matrix.os == 'ubuntu-latest'
      run: |
        sudo apt-get update
        sudo apt-get install mpi-default-bin mpi-default-dev ninja-build
    - name: Add conda to system path
      run: |
        # $CONDA is an environment variable pointing to the root of the miniconda directory
        echo $CONDA/bin >> $GITHUB_PATH
    - name: Install dependencies
      run: |
        which python
        conda install numpy
        conda install pandas
        conda install tabulate
        conda install scipy
        conda install psutil
    - name: Lint with flake8
      run: |
        conda install flake8
        # stop the build if there are Python syntax errors or undefined names
        flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics
        # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide
        flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics
    - name: Install LAMMPS
      shell: bash
      run: |
        which python
        # conda activate base
        cd ../
        git clone https://github.com/lammps/lammps.git
        cd lammps/cmake
        mkdir build
        cd build
        cmake -D PKG_ML-SNAP=yes -D PKG_SPIN=yes -D LAMMPS_EXCEPTIONS=yes -D BUILD_SHARED_LIBS=yes -D Python_FIND_FRAMEWORK=LAST ../
        make -j 20
        make install-python
        cd ../../../FitSNAP
    - name: Test stubs with pytest
      run: |
        conda install pytest
        export PYTHONPATH=$(pwd):$PYTHONPATH
        cd tests
        pytest test_examples.py::test_stubs
    - name: Get mpi4py
      run: |
        cd $CONDA/lib/python*/site-packages/
        ls 
        curl -L https://bitbucket.org/mpi4py/mpi4py/downloads/mpi4py-3.1.3.tar.gz -o mpi4py-3.1.3.tar.gz
        tar -xzvf mpi4py-3.1.3.tar.gz
        cd mpi4py-3.1.3
        python setup.py build
        python setup.py install
    - name: Test rest of tests
      run: |
        export PYTHONPATH=$(pwd):$PYTHONPATH
        cd tests
        pytest -s test_examples.py::test_fitsnap_${{ matrix.test}}