Welcome to the AutoSteper’s documentation

AutoSteper is a Python package to simulate and analyze the stepwise reaction in a fully automated fashion. That is:

• Build on the fly

• Optimize on the fly

• Topological check on the fly

Additionally, multiple analysis pipelines are available. Currently, it well supports the exohedral fullerene systems \(\rm C_{2n}X_m(X=H, F,Cl, Br, I, OH, CF_3, CH_3)\). This is the user guide to help users hands-on.

Note

This is a stable version, all key modules have been tested.

Table of Contents

User guide

• Installation
  • Choose your platform
  • For Linux users
  • For Windows users
• Simulation Modules
  • AutoSteper
  • Generator
  • Optimizer
  • Checker
  • Black list
  • Pre-scan
  • Engineering
• Analysis Functions
  • Cook disordered
  • Path parser
  • SWR analysis
  • Refine
  • Isomorphism test
  • Collect failed
  • Binding energy analysis
• Plot with FullereneDataParser
  • Basic usage
  • Tailor your picture
  • Plot low e isomers
  • Plot pathways
  • Plot SWR

Development

• Contributing
  • Issue Reports
  • Documentation Improvements
  • Code Contributions
• License
• Changelog
  • 2.1.1 (2023-04-27)
  • 2.1.0 (2023-04-27)
  • 2.0.0 (2023-04-17)
  • 1.4.0 (2023-04-01)
  • 1.3.8 (2023-03-08~2023-03-27)
  • 1.0.3 (2022-12-24)