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Add PhACE architecture #434

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@frostedoyster frostedoyster commented Dec 17, 2024

Contributor (creator of pull-request) checklist

  • Add your architecture to the experimental/stable folder. See the
    [docs/src/dev-docs/architecture-life-cycle.rst](Architecture life cycle) document for
    requirements.
    src/metatrain/experimental/<architecture_name>
  • Add default hyperparameter file to
    src/metatrain/experimental/<architecture_name>/default-hypers.yml
  • Add a .yml file into github workflows .github/workflow/<architecture_name>.yml
  • Architecture dependencies entry in the optional-dependencies section in the
    pyproject.toml
  • Tests: torch-scriptability, basic functionality (invariance, fitting, prediction)
  • Add maintainers as codeowners in CODEOWNERS

Reviewer checklist

New experimental architectures

  • Capability to fit at least a single quantity and predict it, verified through CI
    tests.
  • Compatibility with JIT compilation using TorchScript <https://pytorch.org/docs/stable/jit.html>_.
  • Provision of reasonable default hyperparameters.
  • A contact person designated as the maintainer, mentioned in __maintainers__ and the CODEOWNERS file
  • All external dependencies must be pip-installable. While not required to be on
    PyPI, a public git repository or another public URL with a repository is acceptable.

New stable architectures

  • Provision of regression prediction tests with a small (not exported) checkpoint
    file.
  • Comprehensive architecture documentation
  • If an architecture has external dependencies, all must be publicly available on
    PyPI.
  • Adherence to the standard output infrastructure of metatrain, including
    logging and model save locations.

📚 Documentation preview 📚: https://metatrain--434.org.readthedocs.build/en/434/

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