Welcome to the DiffPy project.
This is an open-source project to develop python software modules
for diffraction and the study of atomic structure of materials.
DiffPy is developed as part of
DANSE,
a software construction project funded by the
National Science Foundation
to provide data
analysis software tools for neutron scattering experiments that
will be carried out at the
Spallation Neutron Source
at
Oak Ridge National Laboratory.
Products
DiffPy library
A library of python modules for carrying out tasks in
diffraction. This is at an early stage of development and is not yet
ready for code development by non-experts. Nevertheless, DiffPy
has been already used to build two easy-to-use end applications.
DiffPy applications
-
PDFgui - a program for full-profile fitting of the atomic
pair distribution function (PDF) derived from x-ray or neutron diffraction data.
This is a graphical front end for the PDFfit2 refinement program,
with built in graphical and structure visualization capabilities.
It is currently in beta release and it is distributed as a part of the DiffPy library.
-
PDFfit2 - the structure refinement engine for fitting
structural models to experimentally derived PDFs. This is used as calculation
backend of PDFgui, but can be run separately.
References
PDFgui and PDFfit2 are intended for scientific research that will be
published in the open literature and are free to use.
Please cite the following paper in all your scientific publications
using one of our programs.
C. L. Farrow, P. Juhas, J. W. Liu,
D. Bryndin, E. S. Bozin, J. Bloch,
Th. Proffen and S. J. L. Billinge,
PDFfit2 and PDFgui: computer programs for studying
nanostructure in crystals,
J. Phys.: Condens. Matter 19, 335219 (2007)
Acknowledgements
Developers
The active DiffPy team is Pavol Juhas, Chris Farrow, Emil Bozin, Simon Billinge,
Dmitry Bryndin, Jiwu Liu, Wenduo Zhou.
Early developments were made in the Department of Physics and
Astronomy, Michigan State University. The development is now
centered in the Department of Applied Physics and Applied Mathematics
at Columbia University.
Funding
This software was developed as part of the
Distributed Data Analysis of Neutron Scattering Experiments (DANSE)
project funded by the US National Science Foundation under grant
DMR-0520547. Developments of PDFfit2 were funded by NSF grant
DMR-0304391 in the Billinge-group, and with support from Michigan State
University. Any opinions, findings, and conclusions or recommendations
expressed in this material are those of the author(s) and do not
necessarily reflect the views of the respective funding bodies.
Other
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for splendid editor and inspiration for this website.
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