testing.yml

name: Testing

on: [push, pull_request]

jobs:
  lint:
    runs-on: ubuntu-latest

    steps:
      - uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v5.0.0
        with:
          python-version: "3.10"

      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip
          pip install pre-commit

      - name: Lint
        run: pre-commit run --show-diff-on-failure --all-files

  test:
    strategy:
      matrix:
        #os: [ubuntu-latest, macos-latest]
        os: [ubuntu-latest]
        python-version: ["3.9", "3.10", "3.11"]

    runs-on: ${{ matrix.os }}

    steps:
      - uses: actions/checkout@v4
      - name: Set up micromamba
        uses: mamba-org/setup-micromamba@v1.8.0
        with:
          # the create command looks like this:
          # `micromamba create -n test-env python=<the corresponding version> kim-api=2.3.0`
          environment-name: test-env
          cache-environment: true
          create-args: >-
            python=${{ matrix.python-version }}
            kim-api=2.3.0

      - name: Install KIM model
        shell: bash -el {0}
        run: |
          kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_006

      - name: Install
        shell: bash -el {0}
        run: |
          python -m pip install --upgrade pip
          python -m pip install .[test]

          # install torch dependencies
          python -m pip install .[torch]

          # TODO, here, we install ptemcee from Yonatan's fork. See setup.py for details.
          python -m pip uninstall --yes ptemcee
          python -m pip install git+https://github.com/yonatank93/ptemcee.git@enhance_v1.0.0

      - name: Run tests
        shell: bash -el {0}
        run: |
          cd tests
          pytest --cov=kliff --cov-report=xml

      - uses: codecov/codecov-action@v4
        if: matrix.os == 'ubuntu-latest' && matrix.python-version == '3.10' && github.repository == 'openkim/kliff'
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: ./coverage.xml