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Getting Started

Prerequisites

  • Rust toolchain
  • Python 3.12+
  • uv
  • system dependencies required by the viewer stack

Installing a prebuilt wheel

Prebuilt wheels are currently available via GitHub Releases for:

  • macOS Apple Silicon (arm64)
  • macOS Intel (x86_64)
  • Linux x86_64
  • Python 3.12 and 3.13
pip install "https://github.com/Mads-PeterVC/atomic-kernels/releases/download/vX.Y.Z/atomic_kernels-X.Y.Z-cp312-cp312-macosx_11_0_arm64.whl"

pip install "https://github.com/Mads-PeterVC/atomic-kernels/releases/download/vX.Y.Z/atomic_kernels-X.Y.Z-cp312-cp312-macosx_11_0_x86_64.whl"

pip install "https://github.com/Mads-PeterVC/atomic-kernels/releases/download/vX.Y.Z/atomic_kernels-X.Y.Z-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl"

See GitHub latest release page for the newest versions (replacing X.Y.Z in the above).

If you are on a different platform or Python version, build from source instead.

Development environment

Install the Python package in development mode:

uv sync
uv run maturin develop

Common workflows

Run a Python script:

uv run python scripts/slab_adsorbate_ball_and_stick.py

Browse the reusable viewer examples:

Run Rust tests:

cargo test

Serve the documentation site:

uv sync --group docs
just docs-serve

Documentation rules

  • Prefer Markdown documents under docs/
  • Keep top-level user-facing context in the docs site, not in scattered notes
  • Update the Agent Development page when agent-driven work changes architecture, workflows, conventions, or known limitations