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.