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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 :: Developers",
            "Intended Audience :: Education",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: BSD License",
            "Operating System :: MacOS",
            "Operating System :: POSIX",
            "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",
            "Topic :: Software Development :: Libraries"
        ],
        "description": ".. image:: https://travis-ci.org/diffpy/diffpy.srfit.svg?branch=master\n   :target: https://travis-ci.org/diffpy/diffpy.srfit\n\n.. image:: https://codecov.io/gh/diffpy/diffpy.srfit/branch/master/graph/badge.svg\n   :target: https://codecov.io/gh/diffpy/diffpy.srfit\n\n\ndiffpy.srfit\n========================================================================\n\nConfigurable code for solving atomic structures.\n\nThe diffpy.srfit package provides the framework for building a global optimizer\non the fly from components such as function calculators (that calculate\ndifferent data spectra), regression algorithms and structure models.  The\nsoftware is capable of co-refinement using multiple information sources or\nmodels. It provides a uniform interface for various regression algorithms. The\ntarget function being optimized can be specified by the user according to the\ndata available.\n\nWithin the diffpy.srfit framework, any parameter used in describing the\nstructure of a material can be passed as a refinable variable to the global\noptimizer.  Once parameters are declared as variables they can easily be turned\n\"on\" or \"off\", i.e. fixed or allowed to vary. Additionally, variables may be\nconstrained to obey mathematical relationships with other parameters or\nvariables used in the structural model. Restraints can be applied to\nvariables, which adds a penalty to the refinement process commensurate with the\ndeviation from the known value or range. The cost function can also be\ncustomized by the user. If the refinement contains multiple models, each model\ncan have its own cost function which will be properly weighted and combined to\nobtain the total cost function. Additionally, diffpy.srfit is designed to be\nextensible, allowing the user to integrate external calculators to perform\nco-refinements with other techniques.\n\nFor more information about the diffpy.srfit library, see the users manual at\nhttp://diffpy.github.io/diffpy.srfit.\n\nREQUIREMENTS\n------------------------------------------------------------------------\n\nThe diffpy.srfit package requires Python 3.5 or later or 2.7 and\nthe following software:\n\n* ``setuptools`` - software distribution tools for Python\n* ``NumPy`` - numerical mathematics and fast array operations for Python\n* ``SciPy`` - scientific libraries for Python\n* ``matplotlib`` - python plotting library\n\nRecommended software:\n\nOptimizations involving crystal structures or molecules require\n\n* ``diffpy.structure`` - crystal structure container and parsers,\n  https://github.com/diffpy/diffpy.structure\n* ``pyobjcryst`` - Crystal and Molecule storage, rigid units, bond\n  length and bond angle restraints, https://github.com/diffpy/pyobjcryst\n\nOptimizations involving pair distribution functions PDF or bond valence\nsums require\n\n* ``diffpy.srreal`` - python library for PDF calculation,\n  https://github.com/diffpy/diffpy.srreal\n\nOptimizations involving small angle scattering or shape characteristic\nfunctions from the diffpy.srfit.sas module require\n\n* ``sas`` - module for calculation of P(R) in small-angle scattering\n  from the SasView project, http://www.sasview.org\n\nWe recommend to use `Anaconda Python <https://www.anaconda.com/download>`_\nas it allows to install all software dependencies together with\ndiffpy.srfit.  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      python3-setuptools python3-numpy python3-scipy python3-matplotlib\n\nFor other required packages see their respective web pages for installation\ninstructions.\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.srfit\n\ndiffpy.srfit is also included in the \"diffpy-cmi\" collection\nof packages for structure analysis ::\n\n   conda install diffpy-cmi\n\nAnother option is to use ``easy_install`` to download and install the\nlatest release from `Python Package Index <https://pypi.python.org>`_ ::\n\n   easy_install diffpy.srfit\n\nIf you prefer to install from sources, make sure all required software\npackages are in place and then run ::\n\n   python setup.py install\n\nYou may need to use ``sudo`` with system Python so the process is\nallowed to put files to the system directories.  If administrator (root)\naccess is not available, consult the output from\n``python setup.py install --help`` for options to install to a\nuser-writable locations.  The installation integrity can be verified by\nchanging to the HOME directory and running ::\n\n   python -m diffpy.srfit.tests.run\n\n\nDEVELOPMENT\n------------------------------------------------------------------------\n\ndiffpy.srfit is an open-source software developed as a part of the DiffPy-CMI\ncomplex modeling initiative at the Brookhaven National Laboratory.  The\ndiffpy.srfit sources are hosted at\nhttps://github.com/diffpy/diffpy.srfit.\n\nFeel free to fork the project and contribute.  To install diffpy.srfit\nin a development mode, with its sources being directly used by Python\nrather than copied to a package directory, use ::\n\n   python setup.py develop --user\n\n\nACKNOWLEDGEMENT\n------------------------------------------------------------------------\n\nThe source code in *observable.py* was derived from the 1.0 version\nof the Caltech \"Pyre\" project.\n\n\nCONTACTS\n------------------------------------------------------------------------\n\nFor more information on diffpy.srfit 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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        "keywords": "optimization constraints restraints structure refinement complex modeling",
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