add mattersim calculator fixes #425 #1504
Workflow file for this run
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| name: ci | |
| on: [push, pull_request] | |
| jobs: | |
| tests: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 30 | |
| strategy: | |
| matrix: | |
| python-version: ["3.10","3.11","3.12"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Install uv | |
| uses: astral-sh/setup-uv@v5 | |
| with: | |
| version: "0.6.2" | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install "all" dependencies | |
| run: uv sync --extra all | |
| - name: Run test suite | |
| env: | |
| # show timings of tests | |
| PYTEST_ADDOPTS: "--durations=0" | |
| run: uv run pytest --cov janus_core --cov-append . | |
| - name: Install updated e3nn dependencies | |
| run: | | |
| uv sync --extra mattersim | |
| uv pip install --reinstall pynvml | |
| - name: Run test suite | |
| env: | |
| # show timings of tests | |
| PYTEST_ADDOPTS: "--durations=0" | |
| run: uv run pytest tests/test_{mlip_calculators,single_point}.py | |
| - name: Install dgl dependencies | |
| run: | | |
| uv sync --extra mace --extra m3gnet --extra alignn | |
| uv pip install --reinstall pynvml | |
| - name: Run test suite | |
| env: | |
| # show timings of tests | |
| PYTEST_ADDOPTS: "--durations=0" | |
| run: uv run pytest tests/test_{mlip_calculators,single_point,eos}.py | |
| - name: Report coverage to Coveralls | |
| uses: coverallsapp/github-action@v2 | |
| with: | |
| parallel: true | |
| flag-name: run-${{ 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 | |
| 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@v5 | |
| with: | |
| version: "0.6.2" | |
| python-version: "3.12" | |
| - name: Install pandoc | |
| uses: pandoc/actions/setup@v1 | |
| - name: Install dependencies | |
| run: uv sync | |
| - 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@v5 | |
| with: | |
| version: "0.6.2" | |
| 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 ) |