diffpy.cmistructure documentation

diffpy.cmistructure - diffpy.cmi package for doing refinements with structure objects

Software version 0.1.1

Last updated October 27, 2026.

Authors

diffpy.cmistructure is developed by Members of the diffpy community. This project is maintained by Simon Billinge. For a detailed list of contributors see https://github.com/diffpy/diffpy.cmistructure/graphs/contributors.

Installation

See the README file included with the distribution.

Acknowledgements

diffpy.cmistructure is built and maintained with scikit-package.

Table of contents

• Migrating from diffpy.srfit.structure
  • Update your imports
  • constrain_as_space_group accepts a generator
  • What has not changed
  • Renamed functions and methods
  • Renamed attributes
  • Renamed arguments
• Making a structure adapter
  • What an adapter must provide
  • Example: adapting a simple crystal class
  • Use the adapter
  • Add the adapter to structure_to_parameter_set
  • Checklist
• Package API
  • constrain_as_space_group()
  • structure_to_parameter_set()
  • Submodules
• Release notes
  • 0.1.1
  • 0.1.0
• License
  • OPEN SOURCE LICENSE AGREEMENT
  • SOFTWARE LICENSE AGREEMENT
  • Brookhaven National Laboratory Notice

Indices

• Index

• Search Page