test.yml

name: Test

on:
  push:
    branches: [main]
    paths-ignore: ["examples/*.ipynb", "**/*.md", "docs/**", "dev_scripts/**"]
  pull_request:
    branches: [main]
    paths-ignore: ["examples/*.ipynb", "**/*.md", "docs/**", "dev_scripts/**"]
  workflow_dispatch:
    inputs:
      task:
        type: choice
        options: [test]
        default: test
        description: Trigger test manually.
  workflow_call: # make this workflow reusable by release.yml

# Lock GITHUB_TOKEN to read-only by default. Individual jobs can opt in to
# extra scopes via their own ``permissions`` block if ever needed.
permissions:
  contents: read

jobs:
  test:
    runs-on: ubuntu-latest
    timeout-minutes: 45
    container:
      # MAVRL's docker container build on uv with LAMMPS with ML-GNNP and ML-SNAP.
      # Required for testing the LAMMPS related methods.
      image: docker.io/materialyzeai/lammps_gnnp
    env:
      PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: python
      PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}

    steps:
      - uses: actions/checkout@v5

      - name: Install dependencies
        run: |
          apt-get update
          apt-get install -y curl
          pip install -e '.[ci]'
          pip install "setuptools<82"  # Required by maml (pkg_resources)

      - name: pytest
        run: pytest --cov=matcalc --cov-report=xml --cov-report=term-missing tests --color=yes

      - name: Upload coverage reports to Codecov
        uses: codecov/codecov-action@v5
        env:
          CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}

  # Per-architecture smoke tests for the unified-name foundation potential
  # registry in matcalc.utils. Each job installs only its own provider stack
  # so the matrix shards stay light and a single broken provider does not
  # block the others. Note that we are testing only the more widely used models.
  # We will rely on the community to maintain the other models in the registry.
  test-fp-loaders:
    runs-on: ubuntu-latest
    timeout-minutes: 20
    strategy:
      fail-fast: false
      matrix:
        include:
          - name: matgl
            extras: matgl
            models: '["TensorNet-MatPES-PBE-2025.2", "TensorNet-MatPES-r2SCAN-2025.2"]'
          - name: mace
            extras: mace
            models: '["MACE-MP-0-small", "MACE-MPA-0-medium", "MACE-MatPES-PBE-0"]'
          - name: grace
            extras: grace
            models: '["GRACE-2L-OAM"]'
    env:
      PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: python

    steps:
      - uses: actions/checkout@v5

      - name: Set up Python
        uses: actions/setup-python@v6
        with:
          python-version: "3.11"

      - name: Cache HuggingFace models
        uses: actions/cache@v4
        with:
          path: ~/.cache/huggingface
          key: hf-models-${{ matrix.name }}
          restore-keys: hf-models-

      - name: Install matcalc + ${{ matrix.name }} provider
        run: |
          python -m pip install --upgrade pip
          if [ "${{ matrix.name }}" = "matgl" ]; then
            pip install -e '.[matgl]'
          else
            pip install -e '.[${{ matrix.extras }}]'
          fi

      - name: Load each canonical model
        run: |
          python - <<'PY'
          import json, os
          from matcalc import load_fp
          from ase.calculators.calculator import Calculator
          for name in json.loads(os.environ["MODELS"]):
              calc = load_fp(name)
              assert isinstance(calc, Calculator), f"{name}: got {type(calc)}"
              print(f"OK: {name} -> {type(calc).__name__}")
          PY
        env:
          MODELS: ${{ matrix.models }}