Python PackagesΒΆ

This is a complete list of all Python packages developed by the DiffPy team. For more information about a specific package, follow the link to the corresponding github page. With the exception of PDFfit2, SrMise, and mPDF, all of the packages listed below are bundled in the DiffPy-CMI release.

Module Description
diffpy.srfit Setup and control of general fitting problems.
diffpy.srmise Python tool for peak extraction and peak fitting of atomic pair distribution functions.
diffpy.srreal Python library for calculation of pair based quantities such as the pair distribution function (PDF), bond lengths, and bond valence sums.
diffpy.Structure Handles storage of crystal structure data.
diffpy.utils General purpose shared utilities for the diffpy libraries.
pyobjcryst Python bindings to the ObjCryst++ Object-Oriented Crystallographic Library.
diffpy.pdffit2 Atomic structure refinement and PDF fitting (this is the computational engine used by PDFgui).
diffpy.mpdf Tools for calculating and refining magnetic PDFs.