Metadata-Version: 2.1
Name: diffpy.srfit
Version: 3.0.0
Summary: SrFit - Structure refinement from diffraction data
Home-page: https://github.com/diffpy/diffpy.srfit
Author: Simon J.L. Billinge
Author-email: sb2896@columbia.edu
Maintainer: Pavol Juhas
Maintainer-email: pavol.juhas@gmail.com
License: BSD-style license
Description: .. image:: https://travis-ci.org/diffpy/diffpy.srfit.svg?branch=master
           :target: https://travis-ci.org/diffpy/diffpy.srfit
        
        .. image:: https://codecov.io/gh/diffpy/diffpy.srfit/branch/master/graph/badge.svg
           :target: https://codecov.io/gh/diffpy/diffpy.srfit
        
        
        diffpy.srfit
        ========================================================================
        
        Configurable code for solving atomic structures.
        
        The diffpy.srfit package provides the framework for building a global optimizer
        on the fly from components such as function calculators (that calculate
        different data spectra), regression algorithms and structure models.  The
        software is capable of co-refinement using multiple information sources or
        models. It provides a uniform interface for various regression algorithms. The
        target function being optimized can be specified by the user according to the
        data available.
        
        Within the diffpy.srfit framework, any parameter used in describing the
        structure of a material can be passed as a refinable variable to the global
        optimizer.  Once parameters are declared as variables they can easily be turned
        "on" or "off", i.e. fixed or allowed to vary. Additionally, variables may be
        constrained to obey mathematical relationships with other parameters or
        variables used in the structural model. Restraints can be applied to
        variables, which adds a penalty to the refinement process commensurate with the
        deviation from the known value or range. The cost function can also be
        customized by the user. If the refinement contains multiple models, each model
        can have its own cost function which will be properly weighted and combined to
        obtain the total cost function. Additionally, diffpy.srfit is designed to be
        extensible, allowing the user to integrate external calculators to perform
        co-refinements with other techniques.
        
        For more information about the diffpy.srfit library, see the users manual at
        http://diffpy.github.io/diffpy.srfit.
        
        REQUIREMENTS
        ------------------------------------------------------------------------
        
        The diffpy.srfit package requires Python 3.5 or later or 2.7 and
        the following software:
        
        * ``setuptools`` - software distribution tools for Python
        * ``NumPy`` - numerical mathematics and fast array operations for Python
        * ``SciPy`` - scientific libraries for Python
        * ``matplotlib`` - python plotting library
        
        Recommended software:
        
        Optimizations involving crystal structures or molecules require
        
        * ``diffpy.structure`` - crystal structure container and parsers,
          https://github.com/diffpy/diffpy.structure
        * ``pyobjcryst`` - Crystal and Molecule storage, rigid units, bond
          length and bond angle restraints, https://github.com/diffpy/pyobjcryst
        
        Optimizations involving pair distribution functions PDF or bond valence
        sums require
        
        * ``diffpy.srreal`` - python library for PDF calculation,
          https://github.com/diffpy/diffpy.srreal
        
        Optimizations involving small angle scattering or shape characteristic
        functions from the diffpy.srfit.sas module require
        
        * ``sas`` - module for calculation of P(R) in small-angle scattering
          from the SasView project, http://www.sasview.org
        
        We recommend to use `Anaconda Python <https://www.anaconda.com/download>`_
        as it allows to install all software dependencies together with
        diffpy.srfit.  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 \
              python3-setuptools python3-numpy python3-scipy python3-matplotlib
        
        For other required packages see their respective web pages for installation
        instructions.
        
        
        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.srfit
        
        diffpy.srfit is also included in the "diffpy-cmi" collection
        of packages for structure analysis ::
        
           conda install diffpy-cmi
        
        Another option is to use ``easy_install`` to download and install the
        latest release from `Python Package Index <https://pypi.python.org>`_ ::
        
           easy_install diffpy.srfit
        
        If you prefer to install from sources, make sure all required software
        packages are in place and then run ::
        
           python setup.py install
        
        You may need to use ``sudo`` with system Python so the process is
        allowed to put files to the system directories.  If administrator (root)
        access is not available, consult the output from
        ``python setup.py install --help`` for options to install to a
        user-writable locations.  The installation integrity can be verified by
        changing to the HOME directory and running ::
        
           python -m diffpy.srfit.tests.run
        
        
        DEVELOPMENT
        ------------------------------------------------------------------------
        
        diffpy.srfit is an open-source software developed as a part of the DiffPy-CMI
        complex modeling initiative at the Brookhaven National Laboratory.  The
        diffpy.srfit sources are hosted at
        https://github.com/diffpy/diffpy.srfit.
        
        Feel free to fork the project and contribute.  To install diffpy.srfit
        in a development mode, with its sources being directly used by Python
        rather than copied to a package directory, use ::
        
           python setup.py develop --user
        
        
        ACKNOWLEDGEMENT
        ------------------------------------------------------------------------
        
        The source code in *observable.py* was derived from the 1.0 version
        of the Caltech "Pyre" project.
        
        
        CONTACTS
        ------------------------------------------------------------------------
        
        For more information on diffpy.srfit please visit the project web-page
        
        http://www.diffpy.org
        
        or email Prof. Simon Billinge at sb2896@columbia.edu.
        
Keywords: optimization constraints restraints structure refinement complex modeling
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: MacOS
Classifier: Operating System :: POSIX
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
Classifier: Topic :: Software Development :: Libraries
Description-Content-Type: text/x-rst
