Metadata-Version: 2.1
Name: diffpy.structure
Version: 3.0.0
Summary: Crystal structure container and parsers for structure formats.
Home-page: https://github.com/diffpy/diffpy.structure
Author: Simon J.L. Billinge group
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.structure.svg?branch=master
           :target: https://travis-ci.org/diffpy/diffpy.structure
        
        .. image:: https://codecov.io/gh/diffpy/diffpy.structure/branch/master/graph/badge.svg
           :target: https://codecov.io/gh/diffpy/diffpy.structure
        
        
        diffpy.structure
        ========================================================================
        
        storage and manipulation of crystal structure data
        
        The diffpy.structure package provides objects for storing atomic
        coordinates, displacement parameters and other crystal structure data.
        diffpy.structure supports import and export of structure data in several
        structure formats such as CIF, PDB, and xyz.  It provides conversion
        between fractional and absolute Cartesian coordinates, functions for
        symmetry expansion of atom sites in the asymmetric unit and generation
        of symmetry constraints for atom positions and displacement parameters.
        diffpy.structure includes definitions of all space groups in over 500
        symmetry settings.
        
        To learn more about diffpy.structure library see the
        user manual at http://diffpy.github.io/diffpy.structure.
        
        
        REQUIREMENTS
        ------------------------------------------------------------------------
        
        The diffpy.structure 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
        
        We recommend to use `Anaconda Python <https://www.anaconda.com/download>`_
        as it allows to install all software dependencies together with
        diffpy.structure.  For other Python distributions it is necessary to
        install the required software separately.  As an example on Ubuntu
        Linux the required software can be installed with ::
        
           sudo aptitude install python3-setuptools python3-numpy
        
        diffpy.structure also uses the
        `PyCifRW <https://bitbucket.org/jamesrhester/pycifrw>`_
        library, which is automatically deployed during the
        installation process.
        
        
        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.structure
        
        diffpy.structure is also included in the "diffpy-cmi" collection
        of packages for structure analysis ::
        
           conda install diffpy-cmi
        
        Another installation option is to use ``easy_install`` to download and
        install the latest release from
        `Python Package Index <https://pypi.python.org>`_ ::
        
           easy_install diffpy.structure
        
        If you prefer to install from sources, navigate to the source archive
        directory and run ::
        
           python setup.py install
        
        You may need to use ``sudo`` with system Python so it is allowed to
        copy files to system directories.  If sudo is not available, check
        the usage info from ``python setup.py install --help`` for options to
        install to user-writable locations.  The installation integrity can be
        verified by changing to the HOME directory and running ::
        
           python -m diffpy.structure.tests.run
        
        
        DEVELOPMENT
        ------------------------------------------------------------------------
        
        diffpy.structure is an open-source software developed as a part of the
        DiffPy-CMI complex modeling initiative at the Brookhaven National
        Laboratory.  The diffpy.structure sources are hosted at
        https://github.com/diffpy/diffpy.structure.
        
        Feel free to fork the project and contribute.  To install diffpy.structure
        in a development mode, where the sources are directly used by Python
        rather than copied to a system directory, use ::
        
           python setup.py develop --user
        
        
        ACKNOWLEDGEMENT
        ------------------------------------------------------------------------
        
        Space group codes in *spacegroupmod.py* and *mmlibspacegroups.py*
        originate from the pymmlib project, http://pymmlib.sourceforge.net.
        
        
        CONTACTS
        ------------------------------------------------------------------------
        
        For more information on diffpy.structure please visit the project web-page
        
        http://www.diffpy.org/
        
        or email Prof. Simon Billinge at sb2896@columbia.edu.
        
Keywords: crystal structure data storage CIF PDB
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 :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: POSIX
Classifier: Operating System :: Unix
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
