Welcome to CALYPSO-Python User’s Guide

Note

This documentation is for CALYPSO-Python version >= 0.0.1

Note

The CALYPSO-Python version is under developing, any contributions are welcomed.

The CALYPSO user’s guide describes how to run and use various features of the structural prediction program CALYPSO. This guide shows the capabilities of the program, how to use these capabilities, the necessary input files and formats, and how to run the program both on uniprocessor machines and in parallel.

April 3, 2024

website: http://www.calypso.cn

Copyright © 2010-2024 CALYPSO Developers Group. All Rights Reserved.

Getting Started:

• Introduction
  • Meaning of CALYPSO
  • Why PSO?
  • History of PSO on Structure Prediction
• Selected Publications
• CALYPSO Licence

Usage:

• 1. Getting CALYPSO
• 2. Installation
  • 2.1. Installation from precompiled packages (wheel)
  • 2.2. Test Installation
• 3. Quick Start
  • 3.1. Preparing input file
  • 3.2. Submit CALYPSO job
  • 3.3. Analysis Results
• 4. Input Parameters
  • 4.1. CALYPSO Inputs —— toml
  • 4.2. CALYPSO Outputs
  • 4.3. Analysis of Results
  • 4.4. Orchestrator —— CALYPSO task dispatcher
• 5. Case Studies
  • 5.1. Crystal structure prediction of Li-N-H (fake formula)
  • 5.2. Molecule Crystal Prediction of \(H_2O\)
  • 5.3. Molecule Crystal Prediction of Fe-O-OH
• 6. CALYPSO as a library
  • 6.1. Generator structures with python interface
  • 6.2. Using BCM module to calculate the fingerprint
  • 6.3. IO module
  • 6.4. Dispatcher module
  • 6.5. Convexhull
  • 6.6. Evolution structure with PSO
• 7. Resources

Support & Feedback:

• Acknowledgements
• Contact Information
• Frequently Asked Questions (FAQs)

Development:

• Development
  • Introduction of this project
  • Document writing
  • About Unittest

API:

• calypso package
  • Subpackages
  • Submodules

Indices and tables

• Index

• Module Index

• Search Page