This is a set of community developed stand-alone Python scripts that use the DiffPy-CMI packages for a range of data fitting and visualization tasks. These can be used as tutorial examples or can be adapted to solve a particular problem you are interested in.
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calcbvsnacl - Calculate bond valence sums for NaCl using standard and custom valence parameters.
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calcpdfc60 - Calculate and plot a PDF for C60 from a stru file. Uses the DebyePDFCalculator from DiffPy-CMI.
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calcpdfcds - Calculate and plot a PDF for CdS wurtzite from a cif file. Uses the PDFCalculator module from DiffPy-CMI.
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fitCdSeNP - Fit the PDF of CdSe nanoparticles using a non-periodic structure model.
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fitNiPDF - Fit a neutron PDF data from nickel using a periodic structure model.
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linearfit - Perform a simple linear fit to a set of noisy data. This script can be run in IPython "demo" mode or as an IPython notebook.
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pdfrectprofile - Demonstrate definition of custom profile for PDF calculation.
Some of the above examples are written as IPython notebooks (extension .ipynb). An IPython notebook creates an interactive computational environment similar to Mathematica. To start notebook mode in IPython, run the command
ipython notebook
You can then load the .ipynb file directly into your workspace. Alternatively, you can run
ipython notebook name_of_notebook.ipynb
to load the notebook file directly. You can then interactivly run the script step by step, changing individual parts and updating the result by typing "Ctrl+Enter".
- For more information visit the IPython notebook documentation page