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        "author": "Simon J.L. Billinge group",
        "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 :: MacOS X",
            "Operating System :: POSIX",
            "Operating System :: Unix",
            "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",
            "Topic :: Software Development :: Libraries"
        ],
        "description": ".. image:: https://travis-ci.org/diffpy/diffpy.srreal.svg?branch=master\n   :target: https://travis-ci.org/diffpy/diffpy.srreal\n\n.. image:: https://codecov.io/gh/diffpy/diffpy.srreal/branch/master/graph/badge.svg\n   :target: https://codecov.io/gh/diffpy/diffpy.srreal\n\ndiffpy.srreal\n========================================================================\n\nCalculators for PDF, bond valence sum and other pair quantities\n\nThe diffpy.srreal package provides calculators for atomic pair distribution\nfunction (PDF), bond valence sums (BVS), atom overlaps for a hard-sphere\nmodel, bond distances and directions up to specified maximum distance.   The\natomic structure models are represented with internal classes as non-periodic,\nperiodic or structures with space group symmetries.  The package provides\nimplicit adapters from diffpy.structure classes or from Crystal or Molecule\nobjects from pyobjcryst.  Adapters can be easily defined for any other\nstructure representations in Python allowing their direct use with the\ncalculators.  Calculators support two evaluation models - BASIC, which\nperforms a full pair-summation every time, and OPTIMIZED, which updates only\npair contributions that have changed since the last evaluation.  Calculations\ncan be split among parallel jobs using Python multiprocessing package or any\nother library that provides parallel map function.  PDF calculations can\nbe done in two modes - either as a real-space summation of peak profiles\n(PDFCalculator) or as a reciprocal-space Debye summation and Fourier\ntransform of the total scattering structure function (DebyePDFCalculator).\n\nThe diffpy.srreal package is a Python binding to the C++ library libdiffpy\n(https://github.com/diffpy/libdiffpy).  Calculators are created as\nobjects of a given calculator type and so multiple instances of the same\ncalculator type can exist with different configurations.  Calculators are\ncomposed of other objects that perform lower-level tasks, such as calculating\npeak profile or looking up atom scattering factors.  These objects can be\nre-assigned at runtime allowing to easily customize the calculation procedure.\nNew classes can be defined using object inheritance either in Python or in C++\nand used with the existing calculators; as an example, this allows to\ncalculate PDF with a user-defined profile function.  A new calculator class\ncan be also defined for any quantity that is obtained by iteration over atom\npairs, by defining only the function that processes atom-pair contributions.\n\nFor more information about the diffpy.srreal library, see users manual at\nhttp://diffpy.github.io/diffpy.srreal.\n\n\nREQUIREMENTS\n------------------------------------------------------------------------\n\nThe diffpy.srreal package requires Python 3.7, 3.6, 3.5 or 2.7,\nC++ compiler and the following software:\n\n* ``setuptools`` - tools for installing Python packages\n* ``NumPy`` - library for scientific computing with Python\n* ``python-dev`` - header files for interfacing Python with C\n* ``libboost-all-dev`` - Boost C++ libraries and development files (1.43 or later)\n* ``libdiffpy`` - C++ library for PDF, bond valence sum and other pair\n  quantity calculators https://github.com/diffpy/libdiffpy\n* ``diffpy.structure`` - simple storage and manipulation of atomic structures\n  https://github.com/diffpy/diffpy.structure\n* ``scons`` - software construction tool (optional)\n\nOptional software:\n\n* ``periodictable`` - periodic table of elements in Python\n  http://www.reflectometry.org/danse/elements.html\n* ``pyobjcryst`` - Python bindings to ObjCryst++, the Object Oriented\n  Crystallographic library for C++, https://github.com/diffpy/pyobjcryst.\n\nWe recommend to use `Anaconda Python <https://www.anaconda.com/download>`_\nas it allows to install all software dependencies together with\ndiffpy.srreal.  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-numpy scons \\\n      build-essential python-dev libboost-all-dev\n\nTo install the remaining packages see the installation instructions\nat their respective web pages.\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.srreal\n\ndiffpy.srreal is also included in the \"diffpy-cmi\" collection\nof packages for structure analysis ::\n\n   conda install diffpy-cmi\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 copy files to the system directories.  If administrator (root)\naccess is not available, see the output from\n``python setup.py install --help`` for options to install to\na user-writable location.  The installation integrity can be\nverified by executing the included tests with ::\n\n   python -m diffpy.srreal.tests.run\n\nAn alternative way of installing diffpy.srreal is to use the SCons tool,\nwhich can speed up the process by compiling C++ files in several\nparallel jobs (-j4) ::\n\n   sudo scons -j4 install\n\nSee ``scons -h`` for decription of build targets and options.\n\n\nDEVELOPMENT\n------------------------------------------------------------------------\n\ndiffpy.srreal is an open-source software developed as a part of the\nDiffPy-CMI complex modeling initiative at the Brookhaven National\nLaboratory.  The diffpy.srreal sources are hosted at\nhttps://github.com/diffpy/diffpy.srreal.\n\nFeel free to fork the project and contribute.  To install diffpy.srreal\nin a development mode, where the sources are directly used by Python\nrather than copied to a system directory, use ::\n\n   python setup.py develop --user\n\nTo rebuild the C++ extension module and then optionally test the code\nintegrity, use ::\n\n   scons -j4 build=debug develop [test]\n\nWhen developing with Anaconda Python it is essential to specify\nheader path, library path and runtime library path for the active\nAnaconda environment.  This can be achieved by setting the ``CPATH``,\n``LIBRARY_PATH`` and ``LDFLAGS`` environment variables as follows::\n\n   # resolve the prefix directory P of the active Anaconda environment\n   P=\"$(conda info --json | grep default_prefix | cut -d\\\" -f4)\"\n   export CPATH=$P/include\n   export LIBRARY_PATH=$P/lib\n   export LDFLAGS=-Wl,-rpath,$P/lib\n   # compile and re-install diffpy.srreal\n   scons -j4 build=debug develop\n\nOn Mac OS X the distributed Anaconda packages are built for operating\nsystem version 10.7, which may be incompatible with codes compiled on a\nnewer OS.  To avoid this problem set the environment variable\n``MACOSX_DEPLOYMENT_TARGET=10.7``.  This allows to build diffpy.srreal\nagainst the Anaconda package for the libdiffpy library.\n\n\nCONTACTS\n------------------------------------------------------------------------\n\nFor more information on diffpy.srreal 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": "PDF BVS atom overlap calculator real-space",
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