diffpy.srfit package

Complex modeling framework for structure refinement and solution.

SrFit is a tool for coherently combining known information about a material to derive other properties, in particular material structure. SrFit allows the customization and creation of structure representations, profile calculators, constraints, restraints and file input parsers. The customized pieces can be glued together within SrFit to optimize a structure, or other physically relevant information from one or more experimental profiles. Other known information about the system of interest can be included with arbitrarily complex constraints and restraints. In this way, the end user creates a customized fitting application that suits the problem to the available information.

The subpackages herein define various pieces of the SrFit framework. Developers are encouraged to work through the examples described in the documentation to learn how to use and customize the various parts of SrFit.

Subpackages