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Install

Lightweight runtime

Install the dependency-free runtime for radii, X–H, density, registry, policy, and pairwise APIs:

pip install atomref

atomref requires Python 3.10 or later. The 0.2.1 CI matrix covers Python 3.10 through 3.14. Its required runtime dependency set is empty; every core calculation uses the Python standard library and packaged data.

Verify the installation with a useful result:

python -c "import atomref as ar; print(ar.get_covalent_radius('C'))"

Notebook tooling

Install the direct notebook renderer, standard Jupyter execution support, kernel, and plotting dependency with:

pip install "atomref[notebooks]"

The plural notebooks name describes the shipped notebook collection and does not imply installation of the Jupyter Notebook server application. This extra is needed to execute or render the committed .ipynb examples locally. It is not needed to use any atomref runtime API or to read the rendered notebooks on the documentation site.

Complete optional environment

Install every optional dependency declared by the project with:

pip install "atomref[all]"

In 0.2.1, all is the exact deduplicated union of test, notebooks, docs, and dev. It therefore includes notebook tooling, documentation tooling, pytest, linting, build, and distribution-validation dependencies. The base package remains dependency-free.

Contributor environment

For a complete editable repository environment, use:

pip install -e ".[all]"

Install a narrower group when only one task is needed:

  • test provides pytest and the Python 3.10 TOML compatibility dependency.
  • notebooks provides notebook rendering and execution, a Python kernel, and plotting.
  • docs provides MkDocs, Material, and typed API-documentation tooling.
  • dev provides lint, build, and distribution-metadata checks.

Run the full local release validation with:

python tools/release_check.py

That command requires a clean worktree, builds fresh artifacts from a temporary extraction of the committed HEAD with conventional file modes, and validates clean base, notebooks, and all installations in temporary virtual environments.