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35 | 35 | .. |Tracking| image:: https://img.shields.io/badge/issue_tracking-github-blue |
36 | 36 | :target: https://github.com/diffpy/diffpy.pdffit2/issues |
37 | 37 |
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38 | | -PDFfit2 - real space structure refinement to atomic pair distribution function |
| 38 | +PDFfit2 - real space structure refinement of the atomic pair distribution function |
39 | 39 |
|
40 | | -The diffpy.pdffit2 package provides functions for calculation and |
41 | | -refinement of atomic Pair Distribution Function (PDF) from crystal |
42 | | -structure model. It is used as a computational engine by PDFgui. All |
43 | | -refinements possible in PDFgui can be done with diffpy.pdffit2, |
| 40 | +The diffpy.pdffit2 package provides functions for the calculation and |
| 41 | +refinement of atomic Pair Distribution Functions (PDF) from crystal |
| 42 | +structure models. It is used as a computational engine by PDFgui. All |
| 43 | +refinements possible in PDFgui can be done by writing python scripts |
| 44 | +directly with diffpy.pdffit2, |
44 | 45 | although less conveniently and with a fair knowledge of Python. |
45 | | -The package includes an extension for the interactive `IPython |
46 | | -<http://ipython.org>`__ shell, which tries to mimic the old PDFFIT |
| 46 | +However, we recommend using `diffpy-cmi |
| 47 | +<https://www.diffpy.org/products/diffpycmi/index.html>`_ for carrying |
| 48 | +out more advanced, python-scripted refinements of nanostructure. |
| 49 | + |
| 50 | +The PDFfit2 package includes an extension for the interactive `IPython |
| 51 | +<http://ipython.org>`_ shell, these days commonly used within |
| 52 | +Jupyter notebooks, which tries to mimic the old PDFFIT |
47 | 53 | program. To start IPython with this extension and also with plotting |
48 | 54 | functions enabled, use :: |
49 | 55 |
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