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DiffPy - Atomic Structure Analysis in Python — DiffPy documentation

DiffPy-CMI upgrade 2.0 is now available! DiffPy - Atomic Structure Analysis in Python. A free and open source software project to provide python software for diffraction analysis and the study of the atomic structure of materials. DiffPy is the home of the DiffPy-CMI. Complex Modeling framework, a modular software framework for robust and extensible modeling of diffraction data. We welcome contributions to this project from the community. The project is currently centered at Brookhaven National Laboratory.

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DiffPy - Atomic Structure Analysis in Python — DiffPy documentation | diffpy.org Reviews

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DiffPy-CMI upgrade 2.0 is now available! DiffPy - Atomic Structure Analysis in Python. A free and open source software project to provide python software for diffraction analysis and the study of the atomic structure of materials. DiffPy is the home of the DiffPy-CMI. Complex Modeling framework, a modular software framework for robust and extensible modeling of diffraction data. We welcome contributions to this project from the community. The project is currently centered at Brookhaven National Laboratory.

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3 publications

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6 pdfgetx3

7 pdfgui

8 srmise

9 mpdf

10 python packages

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DiffPy - Atomic Structure Analysis in Python — DiffPy documentation | diffpy.org Reviews

https://diffpy.org

DiffPy-CMI upgrade 2.0 is now available! DiffPy - Atomic Structure Analysis in Python. A free and open source software project to provide python software for diffraction analysis and the study of the atomic structure of materials. DiffPy is the home of the DiffPy-CMI. Complex Modeling framework, a modular software framework for robust and extensible modeling of diffraction data. We welcome contributions to this project from the community. The project is currently centered at Brookhaven National Laboratory.

INTERNAL PAGES

diffpy.org

1

Community — DiffPy documentation

http://www.diffpy.org/community.html

To ensure a bright future for the DiffPy project it is essential to build a strong community of users and contributing developers. There are several Google groups for support and development of DiffPy and related applications. Help on usage of DiffPy-CMI, PDFgetX3, PDFgui, and other DiffPy components. This group is a knowledge base for PDFgui user tips, tricks and troubleshooting. Feel free to search for answers or ask your question here. And continue to the relevant project and its Issues.

2

PDFgetX3 — DiffPy documentation

http://www.diffpy.org/products/pdfgetx3.html

PDFgetX3 is a command-line utility for converting X-ray powder diffraction data to atomic pair distribution functions (PDF). PDFgetX3 is easy to use, fast and convenient for automated batch processing. The interactive mode provides complete access to all parameters and intermediate results, as well as live-plotting feature for parameters tuning and visualization of their effects on the results. PDFgetX3 can be used either as a standalone application or as a Python library of PDF-processing fu...

3

Acknowledgements — DiffPy documentation

http://www.diffpy.org/acknowledgements.html

The active DiffPy development team is Pavol Juhas, Kevin Knox, Xiaohao Yang, Michael McKerns, Chris Farrow, and Simon J. L. Billinge. Former members of the project are Emil Bozin, Wenduo Zhou, Peng Tian, Timur Davis, Jiwu Liu, and Dmitriy Bryndin. The DiffPy team would like to thank multiple users for their help and comments during the development of this release: Dragica Podgorski, Valentina Felsen, and Kirsten M. Ø. Jensen.

4

Python Packages — DiffPy documentation

http://www.diffpy.org/products/pythonpackages.html

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. Setup and control of general fitting problems. Python tool for peak extraction and peak fitting of atomic pair distribution functions. Handles storage of crystal structure data.

5

SrMise — DiffPy documentation

http://www.diffpy.org/products/SrMise.html

SrMise is the DiffPy tool for peak extraction and peak fitting from atomic pair distribution functions (PDFs). It implements a powerful information-theoretic multimodeling approach based on the Akaike information criterion (AIC) to generate and rank physically plausible sets of peaks even in the absence of a constraining structural model. This approach to peak extraction is premised upon PDFs reporting accurate experimentally-determined uncertainties, and when these are unavailable results are co...Sever...

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Collaborative Computational Project Number 14. For Single Crystal and Powder Diffraction. Freely Available Crystallographic Software for Students and Academia). Archive of the CCP14 website development. Friday 10th May 2008. Tuesday 11th March 2008. Renie Birkedal has kindly produced a Rigid Body Guide for GSAS. This guide shows a short cut for inputting a rigid body for larger molecules. Download the PDF. Has been updated to include a rigid body sub menu. Wednesday 27th February 2008. Alexey Nikitin has...

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CCP14 What's New - Single Crystal and Powder Diffraction

http://programming.ccp14.ac.uk/whatsnew.htm

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ccp14.ac.uk

CCP14 What's New - Single Crystal and Powder Diffraction

http://www.ccp14.ac.uk/whatsnew.htm

Collaborative Computational Project Number 14. For Single Crystal and Powder Diffraction. Freely Available Crystallographic Software for Students and Academia). Archive of the CCP14 website development. Friday 10th May 2008. Tuesday 11th March 2008. Renie Birkedal has kindly produced a Rigid Body Guide for GSAS. This guide shows a short cut for inputting a rigid body for larger molecules. Download the PDF. Has been updated to include a rigid body sub menu. Wednesday 27th February 2008. Alexey Nikitin has...

ccp14.chem.ucl.ac.uk

CCP14 What's New - Single Crystal and Powder Diffraction

http://ccp14.chem.ucl.ac.uk/whatsnew.htm

Collaborative Computational Project Number 14. For Single Crystal and Powder Diffraction. Freely Available Crystallographic Software for Students and Academia). Archive of the CCP14 website development. Friday 10th May 2008. Tuesday 11th March 2008. Renie Birkedal has kindly produced a Rigid Body Guide for GSAS. This guide shows a short cut for inputting a rigid body for larger molecules. Download the PDF. Has been updated to include a rigid body sub menu. Wednesday 27th February 2008. Alexey Nikitin has...

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Useful - RMCProfile

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Useful programs for use with RMCProfile. Mailing list, which will supersede the Google group as the place to discuss RMCProfile and to get help with the software. You can access the (currently empty) list archives here. RMCProfile Google group pages. Where you can find a discussion forum. You can still find useful information in the group archives, but we are no longer creating new accounts. Version 6 manual in pdf format. Useful programs for use with RMCProfile. Xming (a free Xserver for windows).

iucrcomputing.ccp14.ac.uk

CCP14 What's New - Single Crystal and Powder Diffraction

http://iucrcomputing.ccp14.ac.uk/whatsnew.htm

Collaborative Computational Project Number 14. For Single Crystal and Powder Diffraction. Freely Available Crystallographic Software for Students and Academia). Archive of the CCP14 website development. Friday 10th May 2008. Tuesday 11th March 2008. Renie Birkedal has kindly produced a Rigid Body Guide for GSAS. This guide shows a short cut for inputting a rigid body for larger molecules. Download the PDF. Has been updated to include a rigid body sub menu. Wednesday 27th February 2008. Alexey Nikitin has...

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Collaborative Computational Project Number 14. For Single Crystal and Powder Diffraction. Freely Available Crystallographic Software for Students and Academia). Archive of the CCP14 website development. Friday 10th May 2008. Tuesday 11th March 2008. Renie Birkedal has kindly produced a Rigid Body Guide for GSAS. This guide shows a short cut for inputting a rigid body for larger molecules. Download the PDF. Has been updated to include a rigid body sub menu. Wednesday 27th February 2008. Alexey Nikitin has...

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All Production TRACs - Trac

http://danse.us/trac/all/wiki

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totalscattering.lanl.gov

Total Scattering Group, Tutorials

http://totalscattering.lanl.gov/tutorials.shtml

Or search scientific literature at the Research Library. Tools for structural analysis of complex materials. LANSCE Neutron School - NPDF practical. This is the tutorial used for NPDF at the LANSCE Neutron School. It illustrates the use of PDFgui. Data collected on NPDF. This tutorial gives an introduction to neutron data reduction using PDFgetN. And simple refinements of the local structure using PDFgui. The material is adapted from a tutorial CDROM developed by Thomas Proffen.

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DiffPy - Atomic Structure Analysis in Python — DiffPy documentation

DiffPy-CMI upgrade 2.0 is now available! DiffPy - Atomic Structure Analysis in Python. A free and open source software project to provide python software for diffraction analysis and the study of the atomic structure of materials. DiffPy is the home of the DiffPy-CMI. Complex Modeling framework, a modular software framework for robust and extensible modeling of diffraction data. We welcome contributions to this project from the community. The project is currently centered at Brookhaven National Laboratory.

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