gTA-workflow

This repository contains two main parts related to generalized turnstile rotations.

Part 1: gTA-cli

gTA-cli is the core rotation tool in this repository.

It reads a JSON configuration, identifies one or more turnstiles, applies the requested generalized turnstile-angle rotations, and writes rotated structures as XYZ files.

Documentation:

• English: gTA-cli/README.md
• 中文: gTA-cli/README_zh.md

Part 2: Workflow Examples Built On gTA-cli

The repository also contains two example iterative scan-and-optimization workflows built on top of gTA-cli.

ORCA-Based Workflow

gTA-orca-workflow shows how to combine gTA-cli with constrained ORCA geometry optimization in an iterative scan workflow.

Documentation:

• English: gTA-orca-workflow/sf4/README.md
• 中文: gTA-orca-workflow/sf4/README_zh.md

xTB-Based Workflow

gTA-xtb-workflow shows how to combine gTA-cli with constrained xtb optimization in an iterative scan workflow.

Documentation:

• English: gTA-xtb-workflow/sf4/README.md
• 中文: gTA-xtb-workflow/sf4/README_zh.md

Repository Structure

• gTA-cli/: standalone rotation tool and examples
• gTA-orca-workflow/: ORCA-based iterative workflow example
• gTA-xtb-workflow/: xTB-based iterative workflow example

Suggested Reading Order

1. Start with gTA-cli/README.md to understand the rotation tool itself.
2. Then read either workflow README depending on your target engine: gTA-orca-workflow/sf4/README.md or gTA-xtb-workflow/sf4/README.md.

Reference

If you use this software in your research, please cite:

Tao, Y.; Wang, X.; Zou, W.; Kraka, E. Generalized Turnstile Rotation: Formulation, Visualization, Workflow Implementation, and Application for Modeling Polytopal Rearrangements. Journal of Computational Chemistry 2026, 47, e70432. https://doi.org/10.1002/jcc.70432 Preprint PDF