Example scripts for the DiffPy-CMI complex modeling framework
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README.md

CMI Exchange

This project is a community developed collection of sample scripts, functions and IPython plugins related to the DiffPy-CMI complex modeling framework. If you are new to DiffPy-CMI, browse through the available files to get a feel for what DiffPy-CMI can do. If you've written a useful or instructive piece of code using any part of the DiffPy-CMI framework, feel free to share your work with the community. If you are new to git and would like to learn how to contribute start here.

New User Tips

To get started, using the button on the right download the zip file (or clone this project to your local machine). Once you have the files the best way to run the examples is to use IPython with interactive plotting. IPython is a powerful command line Python environment that we heavily utilize in the project. If you've followed the installation instructions for DiffPy-CMI it should already be installed.

For example, to simulate the PDF of C60, navigate to the cmi_scripts/calcpdfc60 directory and type:

$ ipython --pylab
In [1]: %run c60.py

Some of the 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.

Recommended Tutorials

Contents

  • cmi_plugins contains IPython plugins and functions.
  • cmi_scripts contains complete python scripts that make use of the DiffPy-CMI packages.