Add unit-test scaffolding and GitHub Actions CI#33
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Introduces a baseline test harness for the repo: - pyproject.toml with a minimal [build-system] block so PEP 517 install resolves the Cython + setuptools + numpy build deps reproducibly. - requirements-ci.txt pinning a CPU-only dependency set (torch 2.4.0+cpu, dgl 2.4.0, torch-scatter/sparse +cpu, scikit-learn <1.8 for py3.10). - pytest.ini with markers (slow, gpu, integration) and warning filters. - tests/ directory at repo root with conftest fixtures (known molecules, tiny spectrum) and a smoke-import suite covering every subpackage. - .github/workflows/ci.yml running pytest on ubuntu-latest + py3.10 with pip caching keyed on requirements-ci.txt + pyproject.toml. PR #1 in a planned sequence; pure-function and nn_utils tests follow in subsequent PRs.
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Introduces a baseline test harness for the repo:
PR #1 in a planned sequence; pure-function and nn_utils tests follow in subsequent PRs.