\(\renewcommand\AA{\text{Å}}\)

GSAS-II Scripting Manual

This is a subset of the Developer’s Documentation covering the GSASIIscriptable package, used to create Python scripts for running GSAS-II. Note that most data structures used in GSAS-II are defined in module GSASIIobj, also included here.

Documentation Version:

This documentation was prepared from GSAS-II version 168e51 dated 03-May-2024 22:18 with the most recent tag as version #5783

Contents:

• 1. GSAS-II Requirements, Python Packages and External Software
  • 1.1. Supported Platforms
  • 1.2. Version Control
  • 1.3. Python Requirements
  • 1.4. GUI Requirements
  • 1.5. Scripting Requirements
  • 1.6. Optional Python Packages
  • 1.7. Required Binary Files
  • 1.8. Supported Externally-Developed Software
• 2. GSASIIobj: Data objects & Docs
  • 2.1. Summary/Contents
  • 2.2. Variable names in GSAS-II
  • 2.3. Constraints Tree Item
  • 2.4. Covariance Tree Item
  • 2.5. Phase Tree Items
  • 2.6. Rigid Body Objects
  • 2.7. Space Group Objects
  • 2.8. Phase Information
  • 2.9. Powder Diffraction Tree Items
  • 2.10. Powder Reflection Data Structure
  • 2.11. Single Crystal Tree Items
  • 2.12. Single Crystal Reflection Data Structure
  • 2.13. Image Data Structure
  • 2.14. Parameter Dictionary
  • 2.15. Texture implementation
  • 2.16. ISODISTORT implementation
  • 2.17. Parameter Limits
  • 2.18. GSASIIobj Classes and routines
• 3. GSASIIscriptable: Scripting Interface
  • 3.1. Summary/Contents
  • 3.2. Installation of GSASIIscriptable
  • 3.3. Application Interface (API) Summary
  • 3.4. Refinement parameters
  • 3.5. Specifying Refinement Parameters
  • 3.6. Access to other parameter settings
  • 3.7. Code Examples
  • 3.8. GSASIIscriptable Command-line Interface
  • 3.9. API: Complete Documentation
• 4. Indices
  • 4.1. General Index