Metadata-Version: 2.1
Name: diffpy.pdffit2
Version: 1.2.0
Summary: PDFfit2 - real space structure refinement program.
Home-page: https://github.com/diffpy/diffpy.pdffit2
Author: Simon J.L. Billinge
Author-email: sb2896@columbia.edu
Maintainer: Pavol Juhas
Maintainer-email: pavol.juhas@gmail.com
License: BSD
Description: .. image:: https://travis-ci.org/diffpy/diffpy.pdffit2.svg?branch=master
           :target: https://travis-ci.org/diffpy/diffpy.pdffit2
        
        .. image:: https://codecov.io/gh/diffpy/diffpy.pdffit2/branch/master/graph/badge.svg
          :target: https://codecov.io/gh/diffpy/diffpy.pdffit2
        
        
        PDFfit2
        ========================================================================
        
        Real space structure refinement to atomic pair distribution function.
        
        The diffpy.pdffit2 package provides functions for calculation and
        refinement of atomic Pair Distribution Function (PDF) from crystal
        structure model.  It is used as a computational engine by PDFgui.  All
        refinements possible in PDFgui can be done with diffpy.pdffit2,
        although less conveniently and with a fair knowledge of Python.
        The package includes an extension for the interactive `IPython
        <http://ipython.org>`__ shell, which tries to mimic the old PDFFIT
        program.  To start IPython with this extension and also with plotting
        functions enabled, use ::
        
           ipython --ext=diffpy.pdffit2.ipy_ext --pylab
        
        The IPython extension is suitable for interactive use, however
        refinement scripts should be preferably written as a standard
        Python code.  This is more reliable and needs only a few extra
        statements.
        
        To learn more about diffpy.pdffit2 library, see the examples directory
        included in this distribution or the API documentation at
        http://www.diffpy.org/doc/pdffit2.
        
        
        REQUIREMENTS
        ------------------------------------------------------------------------
        
        diffpy.pdffit2 requires Python 3.7, 3.6, 3.5 or 2.7 and
        the following external software:
        
        * ``setuptools`` - software distribution tools for Python
        * ``python-dev`` - header files for interfacing Python with C
        * ``GSL`` - GNU Scientific Library for C
        * ``g++`` - GNU C++ compiler
        * ``diffpy.structure`` - simple storage and manipulation of atomic
          structures, https://github.com/diffpy/diffpy.structure
        
        We recommend to use `Anaconda Python <https://www.anaconda.com/distribution>`_
        as it allows to install all software dependencies together with
        PDFfit2.  For other Python distributions it is necessary to
        install the required software separately.  As an example, on Ubuntu
        Linux some of the required software can be installed using ::
        
           sudo apt-get install \
              python-setuptools python-dev libgsl0-dev build-essential
        
        
        INSTALLATION
        ------------------------------------------------------------------------
        
        The preferred method is to use Anaconda Python and install from the
        "diffpy" channel of Anaconda packages ::
        
           conda config --add channels diffpy
           conda install diffpy.pdffit2
        
        If you don't use Anaconda or prefer to install from sources, make
        sure the required software is in place and run ::
        
           python setup.py install
        
        By default the files get installed to standard system directories,
        which may require the use of ``sudo`` for write permissions.  If
        administrator (root) access is not available, consult the output from
        ``python setup.py install --help`` for options to install as a regular
        user to other locations.  The installation integrity can be
        verified by changing to the HOME directory and running ::
        
           python -m diffpy.pdffit2.tests.rundeps
        
        Anaconda Python allows to later update PDFfit2 using ::
        
           conda update diffpy.pdffit2
        
        With other Python distributions use the easy_install program to
        upgraded to the latest version ::
        
           easy_install --upgrade diffpy.pdffit2
        
        
        DEVELOPMENT
        ------------------------------------------------------------------------
        
        PDFfit2 is not developed anymore and is only maintained due to its
        status of a sole computational engine for PDFgui.  We don't expect any
        major developments to the code beyond simple bug fixes and compatibility
        features.  The source code to PDFfit2 is available in a git repository
        at https://github.com/diffpy/diffpy.pdffit2.
        
        For an actively developed codes for PDF simulations see the
        DiffPy-CMI framework at http://www.diffpy.org.
        
        
        CONTACTS
        ------------------------------------------------------------------------
        
        For more information on diffpy.pdffit2 please visit the project web-page:
        
        http://www.diffpy.org/
        
        or email Prof. Simon Billinge at sb2896@columbia.edu.
        
Keywords: PDF structure refinement
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: MacOS
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Programming Language :: C++
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Description-Content-Type: text/x-rst
