catgo 1.4.6

CatGo — AI-driven workbench for computational materials science (3D viewer + workflow engine + MCP)

CatGo

AI-driven workbench for computational materials science — a 3D structure/trajectory viewer + workflow engine, installable straight from PyPI.

pip install catgo      # or:  uv pip install catgo
catgo                  # launches the app and opens it in your browser

Commands

Command	What it does
catgo	Start the backend and open the CatGo UI in a browser
catgo app / catgo web	Same as bare catgo (--no-browser to skip opening one)
catgo view POSCAR CONTCAR …	Open structure/trajectory file(s) in the viewer (like ase gui)
catgo serve	Run the API/backend only (no browser)
catgo shell	Interactive REPL
catgo setup	Register the CatGo MCP server for Claude Code

The web UI is bundled in the wheel and served same-origin by the local backend (default http://localhost:8000), so it works offline after install.

Optional extras

pip install "catgo[analyze]"   # DOS/band/COHP plotting (matplotlib, scienceplots)
pip install "catgo[ml]"        # MACE ML potentials
pip install "catgo[full]"      # mdtraj, h5py, scikit-learn, custodian

Prefer the native desktop app (Tauri) for the fastest 3D — see the project repository. This package is the Python/CLI + web-UI distribution.

License and citation

CatGo is licensed under AGPL-3.0-or-later. If CatGo contributes to your work, please include the acknowledgement and preferred citation below. This request is not an additional condition of the AGPL license.

This work used CatGo (https://catgo-ucsd.org).

Please cite CatGo using the preferred ChemRxiv DOI: 10.26434/chemrxiv.15002984/v1, and the canonical CITATION.cff. Third-party materials retain their own terms and are excluded from this license.