test.yml

# This workflow will install Python dependencies, run tests and lint with a variety of Python versions
# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python

name: Python package

on:
  pull_request:
    branches: [ "master", "feature/build-speedup" ]

jobs:
  build:

    runs-on: ubuntu-latest
    strategy:
      fail-fast: false
      matrix:
        python-version: ["3.10", "3.11", "3.12", "3.13"]
        tensorflow-version: ["2.20.0", "2.21.0"]
        include:
          - python-version: "3.9"
            tensorflow-version: "2.20.0"

    env:
      CUDA_VISIBLE_DEVICES: "-1"
      TF_USE_LEGACY_KERAS: "1"
      CMAKE_BUILD_PARALLEL_LEVEL: "2"
      OMP_NUM_THREADS: "2"
      TF_NUM_INTRAOP_THREADS: "2"
      TF_NUM_INTEROP_THREADS: "2"

    steps:
    - uses: actions/checkout@v4
    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v6
      with:
        python-version: ${{ matrix.python-version }}
    - name: Install general dependencies
      run: |
        python -m pip install --upgrade pip
        python -m pip install pytest
    - name: Checkout current tensorpotential with PACE compatibility
      uses: actions/checkout@v4
      with:
        repository: ICAMS/grace-tensorpotential
        # Includes the NumPy scalar fix and TensorFlow 2.21 bound from PR #43.
        ref: 9ccb9090f53292a836cbbc3de4cadcae54c7ce1a
        path: tensorpotential
    - name: Install tensorpotential
      run: |
        cd tensorpotential
        python -m pip install "tensorflow==${{ matrix.tensorflow-version }}" "tf-keras~=${{ matrix.tensorflow-version }}" .
    - name: Install python-ace
      run: |    
        python -m pip install .
    - name: Test with python-ace with tensorpotential
      run: |
        python -m pip check
        python -c 'import pyace, tensorpotential, tensorflow as tf, numpy as np; print("Versions:", pyace.__version__, tensorpotential.__version__, tf.__version__, np.__version__)'
        python -m pytest tests/ --runtensorpot
    - name: Integration test of CLI
      run: |
        cd tests/test-CLI/Cu-I && sh integration_test.sh
        cd ../Ethanol && sh integration_test.sh