janus-core/.github/workflows/ci.yml at main · stfc/janus-core · GitHub

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name: ci

on: [push, pull_request]

jobs:

  tests:
    runs-on: ubuntu-latest
    timeout-minutes: 60
    strategy:
      matrix:
        python-version: ["3.10","3.11","3.12", "3.13"]

    steps:
      - uses: actions/checkout@v6

      - name: Install uv
        uses: astral-sh/setup-uv@v7
        with:
          python-version: ${{ matrix.python-version }}

      - name: Create space in cache
        run: |
          rm -rf ~/.cache/*
          uv cache clean

      - name: Install "all" dependencies
        run: uv sync --extra chgnet --extra dpa3 --extra d3 --extra grace --extra mace --extra orb --extra upet --extra plumed

      - name: Install PLUMED
        uses: Iximiel/install-plumed@v1
        id: plumed
        continue-on-error: true

      - name: Set environment variable based on plumed success
        run: |
          if [ "${{ steps.plumed.outcome }}" = "success" ]; then
            echo "PLUMED_KERNEL=${{ steps.plumed.outputs.plumed_prefix }}/lib/libplumedKernel.so" >> $GITHUB_ENV
          fi

      - name: Download extra models
        run: |
          python3 tests/models/extra_models.py tests/models/extra

      - name: Run test suite
        env:
          # show timings of tests
          PYTEST_ADDOPTS: "--durations=0"
        run: uv run --no-sync pytest --cov janus_core --cov-append .

      - name: Install updated e3nn dependencies
        run: |
          uv cache clean
          uv sync --extra mattersim --extra fairchem --extra sevennet --extra nequip --extra d3
          uv pip install --reinstall pynvml
          uv pip install fairchem-core[torch-extras] --no-build-isolation

      - name: Run test suite for updated e3nn dependencies
        env:
          # show timings of tests
          PYTEST_ADDOPTS: "--durations=0"
          HF_TOKEN: ${{ secrets.HF_TOKEN }}
        run: uv run --no-sync pytest tests/test_{mlip_calculators,single_point}.py

      - name: Report coverage to Coveralls
        uses: coverallsapp/github-action@v2
        with:
          parallel: true
          fail-on-error: false
          flag-name: run-${{ matrix.python-version }}
          file: coverage.xml
          base-path: janus_core

  coverage:
    needs: tests
    runs-on: ubuntu-latest
    steps:
      - name: Close parallel build
        uses: coverallsapp/github-action@v2
        with:
          parallel-finished: true
          fail-on-error: false

  docs:
    runs-on: ubuntu-latest
    timeout-minutes: 15
    steps:
      - uses: actions/checkout@v4

      - name: Check all sources documented
        run: |
          diff -y --suppress-common-lines \
               <(git ls-files janus_core/** | sed '/.py$/!d; s/\/__init__.py//; s#/#.#g; s/.py$//' | sort) \
               <(sed -nr '/automodule/{s/.*::\s*//;p}' docs/source/apidoc/* | sort)

      - name: Install uv
        uses: astral-sh/setup-uv@v6
        with:
          python-version: "3.12"

      - name: Install pandoc
        uses: pandoc/actions/setup@v1

      - name: Install dependencies
        run: |
          uv sync --extra mace
          uv pip install --reinstall pynvml

      - name: Build docs
        run: cd docs && uv run make html

  pre-commit:
    runs-on: ubuntu-latest
    timeout-minutes: 15
    steps:
      - uses: actions/checkout@v4

      - name: Install uv
        uses: astral-sh/setup-uv@v6
        with:
          python-version: "3.12"

      - name: Install dependencies
        run: uv sync

      - name: Run pre-commit
        run: |
          uv run pre-commit install
          uv run pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )