Metadata-Version: 2.4
Name: atomictoolkit-mcp
Version: 0.1.0.dev0
Summary: MCP server for ASE and more.
Requires-Python: >=3.13
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase>=3.24.0
Requires-Dist: fastmcp>=0.4.1
Requires-Dist: mcp[cli]>=1.4.1
Requires-Dist: orb-models>=0.4.2
Requires-Dist: pymatgen>=2025.3.10
Requires-Dist: pynanoflann>=0.10.0
Dynamic: license-file

# Atomistic Toolkit MCP Server

> [!NOTE]
> This project is under active development. Not everything is working yet.

An MCP-compatible server providing atomistic simulation capabilities through ASE, pymatgen, and machine learning interatomic potentials (MLIPs).

## Features
### ASE Tools
- Structure creation and manipulation
- Geometry optimization
- File I/O operations (read/write structures)
