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        "author": "Simon J.L. Billinge",
        "author_email": "sb2896@columbia.edu",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 5 - Production/Stable",
            "Environment :: Console",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: BSD License",
            "Operating System :: MacOS",
            "Operating System :: Microsoft :: Windows",
            "Operating System :: POSIX",
            "Programming Language :: C++",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3.5",
            "Programming Language :: Python :: 3.6",
            "Programming Language :: Python :: 3.7",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Physics"
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        "description": ".. image:: https://travis-ci.org/diffpy/diffpy.pdffit2.svg?branch=master\n   :target: https://travis-ci.org/diffpy/diffpy.pdffit2\n\n.. image:: https://codecov.io/gh/diffpy/diffpy.pdffit2/branch/master/graph/badge.svg\n  :target: https://codecov.io/gh/diffpy/diffpy.pdffit2\n\n\nPDFfit2\n========================================================================\n\nReal space structure refinement to atomic pair distribution function.\n\nThe diffpy.pdffit2 package provides functions for calculation and\nrefinement of atomic Pair Distribution Function (PDF) from crystal\nstructure model.  It is used as a computational engine by PDFgui.  All\nrefinements possible in PDFgui can be done with diffpy.pdffit2,\nalthough less conveniently and with a fair knowledge of Python.\nThe package includes an extension for the interactive `IPython\n<http://ipython.org>`__ shell, which tries to mimic the old PDFFIT\nprogram.  To start IPython with this extension and also with plotting\nfunctions enabled, use ::\n\n   ipython --ext=diffpy.pdffit2.ipy_ext --pylab\n\nThe IPython extension is suitable for interactive use, however\nrefinement scripts should be preferably written as a standard\nPython code.  This is more reliable and needs only a few extra\nstatements.\n\nTo learn more about diffpy.pdffit2 library, see the examples directory\nincluded in this distribution or the API documentation at\nhttp://www.diffpy.org/doc/pdffit2.\n\n\nREQUIREMENTS\n------------------------------------------------------------------------\n\ndiffpy.pdffit2 requires Python 3.7, 3.6, 3.5 or 2.7 and\nthe following external software:\n\n* ``setuptools`` - software distribution tools for Python\n* ``python-dev`` - header files for interfacing Python with C\n* ``GSL`` - GNU Scientific Library for C\n* ``g++`` - GNU C++ compiler\n* ``diffpy.structure`` - simple storage and manipulation of atomic\n  structures, https://github.com/diffpy/diffpy.structure\n\nWe recommend to use `Anaconda Python <https://www.anaconda.com/distribution>`_\nas it allows to install all software dependencies together with\nPDFfit2.  For other Python distributions it is necessary to\ninstall the required software separately.  As an example, on Ubuntu\nLinux some of the required software can be installed using ::\n\n   sudo apt-get install \\\n      python-setuptools python-dev libgsl0-dev build-essential\n\n\nINSTALLATION\n------------------------------------------------------------------------\n\nThe preferred method is to use Anaconda Python and install from the\n\"diffpy\" channel of Anaconda packages ::\n\n   conda config --add channels diffpy\n   conda install diffpy.pdffit2\n\nIf you don't use Anaconda or prefer to install from sources, make\nsure the required software is in place and run ::\n\n   python setup.py install\n\nBy default the files get installed to standard system directories,\nwhich may require the use of ``sudo`` for write permissions.  If\nadministrator (root) access is not available, consult the output from\n``python setup.py install --help`` for options to install as a regular\nuser to other locations.  The installation integrity can be\nverified by changing to the HOME directory and running ::\n\n   python -m diffpy.pdffit2.tests.rundeps\n\nAnaconda Python allows to later update PDFfit2 using ::\n\n   conda update diffpy.pdffit2\n\nWith other Python distributions use the easy_install program to\nupgraded to the latest version ::\n\n   easy_install --upgrade diffpy.pdffit2\n\n\nDEVELOPMENT\n------------------------------------------------------------------------\n\nPDFfit2 is not developed anymore and is only maintained due to its\nstatus of a sole computational engine for PDFgui.  We don't expect any\nmajor developments to the code beyond simple bug fixes and compatibility\nfeatures.  The source code to PDFfit2 is available in a git repository\nat https://github.com/diffpy/diffpy.pdffit2.\n\nFor an actively developed codes for PDF simulations see the\nDiffPy-CMI framework at http://www.diffpy.org.\n\n\nCONTACTS\n------------------------------------------------------------------------\n\nFor more information on diffpy.pdffit2 please visit the project web-page:\n\nhttp://www.diffpy.org/\n\nor email Prof. Simon Billinge at sb2896@columbia.edu.",
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