add 'dipole' to implemented properties of polarMACE calculator (#1700) #300
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| name: integration tests | |
| # Contract tier of the external-runtime integrations (LAMMPS today): export | |
| # CLIs, artifact loading and the data-layout contract, all WITHOUT the | |
| # external binary. The real tier (driving the binary) runs in nightly.yaml. | |
| # Template for adding integrations: tests/integrations/README.md. | |
| on: | |
| pull_request: | |
| workflow_dispatch: | |
| workflow_call: | |
| push: | |
| branches: [ main, develop ] | |
| permissions: | |
| contents: read | |
| concurrency: | |
| group: ci-integrations-${{ github.ref }} | |
| cancel-in-progress: ${{ github.event_name == 'pull_request' }} | |
| jobs: | |
| changes: | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 5 | |
| outputs: | |
| lammps: ${{ steps.filter.outputs.lammps || 'true' }} | |
| steps: | |
| - uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0 | |
| - uses: dorny/paths-filter@7b450fff21473bca461d4b92ce414b9d0420d706 # v4.0.2 | |
| if: github.event_name == 'pull_request' | |
| id: filter | |
| with: | |
| filters: | | |
| lammps: | |
| - 'setup.cfg' | |
| - 'pyproject.toml' | |
| - 'tests/conftest.py' | |
| - 'tests/helpers.py' | |
| - '.github/workflows/ci-integrations.yaml' | |
| - '.github/actions/setup-mace/**' | |
| - 'mace/modules/**' | |
| - 'mace/cli/create_lammps_model.py' | |
| - 'mace/cli/select_head.py' | |
| - 'mace/calculators/lammps_*.py' | |
| - 'tests/integrations/**' | |
| # The export golden lives with the other goldens, not with the | |
| # test that reads it, so a change to the committed numbers or | |
| # to the anchor they were taken from has to reach this job too | |
| # -- otherwise the one PR that moves them is the one PR that | |
| # does not check them. | |
| - 'tests/golden/harness.py' | |
| - 'tests/golden/models/**' | |
| - 'tests/golden/references/**' | |
| lammps-contract: | |
| needs: changes | |
| if: needs.changes.outputs.lammps == 'true' | |
| runs-on: ubuntu-latest | |
| timeout-minutes: 60 | |
| steps: | |
| - uses: actions/checkout@9c091bb21b7c1c1d1991bb908d89e4e9dddfe3e0 # v7.0.0 | |
| - uses: ./.github/actions/setup-mace | |
| with: | |
| python-version: "3.11" | |
| # cueq: the mliap export path converts to the cueq layout. | |
| extras: dev, cueq | |
| - name: Run LAMMPS contract tests (no binary) | |
| env: | |
| MACE_REQUIRE_CAPS: cueq | |
| run: | | |
| pytest -v tests/integrations -m "not bin_lammps" --timeout=600 |