matchest Documentation

matchest is a Python package providing scripts and tools for computational materials science, developed and maintained by the Bonan research group.

Disclaimer

This package contains common code shared within our research group. While we strive for quality, the code is provided as-is without guarantees of correctness or completeness.

Use at your own discretion and always validate results independently.

Feedback, bug reports, and contributions are highly encouraged!

Features

• CLI Tools: Command-line utilities for crystal structure analysis and DFT code utilities (VASP, CASTEP)

• AiiDA Integration: Automated computational workflows for materials science calculations

• Pymatgen Utilities: Advanced structure manipulation and analysis tools

Quick Links

Getting Started

New to matchest? Start here with installation and quickstart guides.

Getting Started

CLI Tools

Command-line tools for structure analysis, k-points, VASP/CASTEP utilities.

CLI Tools

AiiDA Workflows

Automated workflows for elastic constants, vacancy formation, phonon calculations.

AiiDA Integration

API Reference

Detailed API documentation for Python developers.

API Reference

Table of Contents

User Guide

• Getting Started
  • Contents
  • What is matchest?
  • Choose Your Path
• CLI Tools
  • Overview
  • Command List
  • Detailed Documentation
  • General Usage
• AiiDA Integration
  • Overview
  • Contents
  • Quick Example
  • Entry Points
  • Dependencies

Reference

• CLI Command Reference
  • Main Command Group
• API Reference
  • Module Overview
  • Auto-generated Documentation
  • Usage Examples

Installation

Install matchest from PyPI:

pip install matchest

For AiiDA workflows, install with the aiida extra:

pip install matchest[aiida]

License

matchest is distributed under the terms of the MIT license.