diffpy.srfit documentation
diffpy.srfit - Generalized code base for modeling problems.
Getting started
Welcome to the diffpy.srfit documentation!
The diffpy.srfit package provides the framework for building a global optimizer on the fly from components such as function calculators (that calculate different data spectra), regression algorithms and structure models. The software is capable of co-refinement using multiple information sources or models. It provides a uniform interface for various regression algorithms. The target function being optimized can be specified by the user according to the data available.
Within the diffpy.srfit framework, any parameter used in describing the structure of a material can be passed as a refinable variable to the global optimizer. Once parameters are declared as variables they can easily be turned on or off, i.e. fixed or allowed to vary. Additionally, variables may be constrained to obey mathematical relationships with other parameters or variables used in the structural model. Restraints can be applied to variables, which adds a penalty to the refinement process commensurate with the deviation from the known value or range. The cost function can also be customized by the user. If the refinement contains multiple models, each model can have its own cost function which will be properly weighted and combined to obtain the total cost function. Additionally, diffpy.srfit is designed to be extensible, allowing the user to integrate external calculators to perform co-refinements with other techniques.
Authors
diffpy.srfit is developed by members of the Billinge Group at the University of California, Santa Barbara, Columbia University and at Brookhaven National Laboratory including Christopher L. Farrow, Pavol Juhs, Simon J.L. Billinge.
The source code in observable.py was derived from the 1.0 version
of the Caltech Pyre project.
diffpy.srfit is developed by Christopher Farrow, Pavol Juhas, Caden Myers, Simon J. L. Billinge, and members of the DiffPy community.
This project is maintained by Caden Myers and Simon J. L. Billinge. For a detailed list of contributors see
https://github.com/diffpy/diffpy.srfit/graphs/contributors.
Installation
See the README file included with the distribution.
Acknowledgements
diffpy.srfit is built and maintained with scikit-package.