Metadata-Version: 2.4
Name: atomix
Version: 0.1.1
Summary: Atomistic Modeling Interface for eXploration - Natural language driven toolkit for ab initio / DFT / atomistic modeling workflows
Author: atomix developers
License: MIT
Project-URL: Homepage, https://github.com/vpasumarthi/atomix
Project-URL: Repository, https://github.com/vpasumarthi/atomix
Keywords: computational chemistry,DFT,VASP,materials science,atomistic simulation,machine learning potentials
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Requires-Python: >=3.9
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: click>=8.0.0
Dynamic: license-file

# atomix

**Atomistic Modeling Interface for eXploration**

A natural-language-driven toolkit for ab initio / DFT / atomistic modeling workflows.

## Status

🚧 **Under Active Development** 🚧

This package is in early alpha stage. The API is unstable and subject to change.

## Installation

```bash
pip install atomix
```

## Quick Start

```bash
atomix --help
```

## About

atomix aims to reduce friction in computational materials research by enabling high-level ideation and execution through natural language interfaces, while maintaining rigorous scientific workflows underneath.

**Target applications:**
- VASP DFT calculations
- Machine learning interatomic potentials (MACE, NequIP)
- Catalysis and surface chemistry workflows
- Atomistic simulation automation

## Development

This is an early placeholder release. Full features coming in v0.2.0+.

For questions or collaboration: Check back soon for updates.

## License

MIT License - see LICENSE file for details.
