Metadata-Version: 2.4
Name: catgo
Version: 1.4.5.post1
Summary: CatGo — AI-driven workbench for computational materials science (3D viewer + workflow engine + MCP)
Author: CatGo Team
License-Expression: AGPL-3.0-or-later
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.10
Requires-Dist: ase>=3.22.0
Requires-Dist: asyncssh>=2.14.0
Requires-Dist: bcrypt>=4.0.0
Requires-Dist: fastapi>=0.109.0
Requires-Dist: faster-whisper>=1.0.0
Requires-Dist: httpx>=0.27.0
Requires-Dist: mcp>=1.0.0
Requires-Dist: networkx>=2.8
Requires-Dist: numpy>=1.24.0
Requires-Dist: pydantic>=2.0.0
Requires-Dist: pymatgen>=2024.1.0
Requires-Dist: pynacl>=1.5.0
Requires-Dist: python-multipart>=0.0.6
Requires-Dist: scipy>=1.10.0
Requires-Dist: uvicorn[standard]>=0.27.0
Provides-Extra: analyze
Requires-Dist: matplotlib>=3.8; extra == 'analyze'
Requires-Dist: pylustrator>=1.3; extra == 'analyze'
Requires-Dist: scienceplots>=2.1; extra == 'analyze'
Provides-Extra: full
Requires-Dist: custodian>=2024.1.0; extra == 'full'
Requires-Dist: h5py>=3.0.0; extra == 'full'
Requires-Dist: mdtraj>=1.9.9; extra == 'full'
Requires-Dist: scikit-learn>=1.3.0; extra == 'full'
Provides-Extra: ml
Requires-Dist: mace-torch>=0.3.0; extra == 'ml'
Provides-Extra: mofsearch
Requires-Dist: mofdb-client>=0.10.0; extra == 'mofsearch'
Description-Content-Type: text/markdown

# CatGo

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

```bash
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

```bash
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: AGPL-3.0-or-later.
