test.yml

name: Test

on:
  push:
    branches: ["*"]
    paths:
      - "src/**"
      - "tests/**"
      - ".github/workflows/**"
      - "pyproject.toml"
  pull_request:
    branches: [main]
    paths:
      - "src/**"
      - "tests/**"
      - ".github/workflows/**"
      - "pyproject.toml"
  release:
    types: [published]
  workflow_dispatch:
    inputs:
      task:
        type: choice
        options: [tests, release]
        default: tests
        description: Only run tests or release a new version to PyPI after tests pass.

jobs:
  test:
    strategy:
      max-parallel: 20
      matrix:
        config:
          - os: ubuntu-latest
            python: "3.13"
            optionals: "ops"
          - os: ubuntu-latest
            python: "3.13"
            optionals: "alchmtk"
          - os: ubuntu-latest
            python: "3.13"
            optionals: "jax"
          - os: ubuntu-latest
            python: "3.13"
          - os: macos-latest
            python: "3.11"

    runs-on: ${{ matrix.config.os }}
    env:
      PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: "python"
      PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}

    steps:
      - uses: actions/checkout@v5
      - name: Install uv
        uses: astral-sh/setup-uv@v7
        with:
          enable-cache: true
          cache-dependency-glob: "uv.lock"
          python-version: ${{ matrix.config.python }}
      - name: Virtual env
        run: uv venv --python ${{ matrix.config.python }} --clear
      - name: Install dependencies
        run: |
          uv sync --upgrade
          uv pip install -e ".[${{ matrix.config.optionals }}]"
          uv pip install pytest pytest-cov
      - name: pytest
        run: |
          uv run python -c "import torch; print(torch.__version__)"
          uv run pytest --cov=matgl --cov-report=xml --cov-report=term tests --color=yes
      - name: Upload coverage artifacts
        if: matrix.config.optionals == 'ops'
        uses: actions/upload-artifact@v5
        with:
          name: coverage
          path: coverage.xml
          if-no-files-found: error

  test_grace_parity:
    # Numerical parity job for the GRACE model against the upstream
    # ``tensorpotential`` (TensorFlow) reference. Heavy install (TensorFlow
    # ~500 MB) so it lives in a dedicated job rather than under the main
    # test matrix. ``tensorpotential`` is intentionally NOT declared as a
    # project dependency or extras group; we install it manually here.
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python: ["3.11"]
    env:
      PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: "python"
      TF_CPP_MIN_LOG_LEVEL: "2"
    steps:
      - uses: actions/checkout@v5
      - name: Install uv
        uses: astral-sh/setup-uv@v7
        with:
          enable-cache: true
          cache-dependency-glob: "uv.lock"
          python-version: ${{ matrix.python }}
      - name: Virtual env
        run: uv venv --python ${{ matrix.python }} --clear
      - name: Install matgl
        run: |
          uv sync --upgrade
          uv pip install -e .
          uv pip install pytest
      - name: Install tensorpotential (parity reference)
        # Manual install — not added to pyproject.toml. We avoid pulling
        # ``tensorpotential``'s full dependency closure for two reasons:
        #
        # 1. On Linux, ``tensorpotential`` pins ``tensorflow[and-cuda]<2.20``,
        #    whose ``nvidia-nccl-cu12`` extra clashes with torch's bundled
        #    NCCL ABI (``undefined symbol: ncclCommWindowDeregister``).
        # 2. ``tensorpotential`` declares ``tf_keras`` as a dep, but the
        #    Linux/Python 3.11 wheel resolved here ships with
        #    ``saved_metadata.proto`` gencode 6.31.1 while ``tensorflow<2.20``
        #    constrains ``protobuf<6.0.0`` — TF 2.19 unconditionally imports
        #    ``tf_keras.src.optimizers`` at startup and the gencode/runtime
        #    check fails. The parity tests don't use Keras at all.
        #
        # We install ``tensorpotential`` itself with ``--no-deps`` and add
        # only the runtime deps the parity test actually exercises.
        run: |
          uv pip install --no-deps "tensorpotential>=0.5.9"
          uv pip install \
            "tensorflow<2.20" \
            "numpy<2" \
            "scipy" \
            "sympy" \
            "matscipy" \
            "pandas" \
            "tqdm" \
            "pyyaml"
      - name: parity pytest
        run: |
          uv run python -c "import tensorflow as tf, tensorpotential; print('tf', tf.__version__)"
          uv run pytest tests/models/test_grace_parity_tp.py tests/models/test_grace_training_parity.py -v --color=yes

  coverage:
    needs: [test]
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v5
      - name: Download coverage
        uses: actions/download-artifact@v5
        with:
          name: coverage
          path: .
          merge-multiple: true
      - name: Upload coverage reports to Codecov
        uses: codecov/codecov-action@v5
        with:
          files: coverage.xml
          fail_ci_if_error: false
        env:
          CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

  release:
    if: github.event_name == 'release' || inputs.task == 'release'
    needs: [test]
    runs-on: ubuntu-latest
    permissions:
      # For pypi trusted publishing
      id-token: write
    steps:
      - uses: actions/checkout@v5
      - name: Set up Python 3.12
        uses: actions/setup-python@v6
        with:
          python-version: "3.12"
      - name: Build
        run: |
          pip install build
          python -m build
      - name: Publish to PyPi
        uses: pypa/gh-action-pypi-publish@release/v1
        with:
          skip-existing: true
          verbose: true