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        "author": "James Cumby",
        "author_email": "james.cumby@ed.ac.uk",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 3 - Alpha",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Programming Language :: Python :: 2",
            "Programming Language :: Python :: 2.6",
            "Programming Language :: Python :: 2.7",
            "Topic :: Utilities"
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        "description": "***********************************************************************************\nPolyhedra Inscribing Ellipsoids For Analysis of Coordination Environments (PIEFACE)\n***********************************************************************************\n\n\n.. image:: https://readthedocs.org/projects/pieface/badge/?version=latest\n    :target: http://pieface.readthedocs.io/en/latest/?badge=latest\n.. image:: https://travis-ci.org/jcumby/PIEFACE.svg?branch=master\n    :target: https://travis-ci.org/jcumby/PIEFACE\n\n============\nIntroduction\n============\n\n**P**\\ olyhedra **I**\\ nscribing **E**\\ llipsoids **F**\\ or **A**\\ nalysis of **C**\\ oordination **E**\\ nvironments (or PIEFACE) is an open source Python project for the\nanalysis of distortions in chemical coordination polyhedra.\nThe analysis is achieved using a minimum bounding ellipsoid (MBE) method; the smallest volume ellipsoid that can enclose all of the polyhedral vertices.\nThe result is very general, and is irrespective of polyhedron size or nature of the distortion. As such, the method has been applied to a range of crystallographic\nsituations.\n\nFor more details, see the `online documentation <http://pieface.readthedocs.io/>`_.\n\n============\nInstallation\n============\n\nFor detailed instructions, see `installation`_. On Windows, the easiest way is to download and run the most recent PIEFACE Windows Installer `release <https://github.com/jcumby/PIEFACE/releases/latest>`_.\n\n====================\nLicense and Citation\n====================\n\nPIEFACE is open-source, distributed under an `MIT license <http://pieface.readthedocs.io/en/latest/license.html>`_.\n\nUse of the software should cite the article:\n\n    J\\. Cumby and J. P. Attfield, Ellipsoidal Analysis of Coordination Polyhedra, Nature Communications 14235 (2017).\n\n\n=====\nUsage\n=====\n\n---------\nBasic Use\n---------\n\nPIEFACE is supplied with two utilities for easy use; a command-line program (``CIFellipsoid``) and a graphical interface (``EllipsoidGUI``).\nThese allow one or more CIF files to be read, coordination polyhedra to be determined, and ellipsoids to be fitted. The resulting ellipsoid\nparameters can be saved to text file(s) and viewed interactively.\n\nOnce installed, the graphical interface can be started by typing ``EllipsoidGUI`` on the command line, or clicking the start menu icon (if installed using the `Windows Installer <https://github.com/jcumby/PIEFACE/releases/latest>`_).\n\nThe command line application can be run by typing ``CIFellipsoid`` with appropriate arguments:\n\n    CIFellipsoid CIF1 [CIF2 CIF3...] -m <polyhedron centre> -r <max bond length> -l <ligand types>\n    \nThis will produce an output file of ellipsoid parameters (CIF.TXT) and a 3D plot of the ellipsoid with a summary of useful ellipsoid parameters.\n\nMany other options are also available; type ``CIFellipsoid --help`` for details, open help from within ``EllipsoidGUI`` or see `Script Help`_.\n\n------------\nAdvanced Use\n------------\n\nFor more complex use cases, the package can be imported and used as a python package:\n\n    import pieface\n    \n    phases, plots = pieface.calcellipsoid.calcfromcif([list of CIFs], [list of centres], **kwargs)\n\n    \nwhich will (by default) process all CIF files in parallel (as for the scripts). ``kwargs`` are many of the options available to ``CIFellipsoid``; most important are \n    \n    * ligtypes or lignames (to specify correct ligands for centres)\n    * radius (for bond searching)\n    * tolerance (for fit tolerance)\n\nIndividual modules from the package can also be imported (ie. ``pieface.ellipsoid``) for perform specific functions: read the documentation in the\nsource code for more details or see the `API reference`_.\n\n-------\nExample\n-------\n\nSee `Tutorials`_.\n\n----\nHelp\n----\n\nHelp can be accessed through:\n\n    * `Online documentation <http://pieface.readthedocs.io/>`_\n    * ``EllipsoidGUI`` from the help menu\n    * ``CIFellipsoid --help``\n\n=======\nTesting\n=======\n\nThe package contains some basic unit tests, which can be run with:\n    \n    python setup.py test\n\nAll tests should pass without exceptions - if not please send me a bug report.\n\n==========\nDisclaimer\n==========\n\nThis software is provided as-is, on a best-effort basis. The authors accept no liabilities associated with the use of this software. \nIt has been tested for accuracy of results for a number of cases, but only for uses that the authors can think of. We would be interested\nto hear of any suggestions for new uses, or potential additions to the software.\n\nWe will attempt to correct any bugs as they are found on a best-effort basis!\n\n=======\nAuthors\n=======\n\nJames Cumby - james.cumby@ed.ac.uk\n\n.. _docshome: http://pieface.readthedocs.io/\n.. _introduction: http://pieface.readthedocs.io/en/latest/introduction.html\n.. _Tutorials: http://pieface.readthedocs.io/en/latest/tutorial.html\n.. _installation: http://pieface.readthedocs.io/en/latest/installation.html\n.. _Downloads: https://github.com/jcumby/PIEFACE/releases/latest\n.. _Script Help: http://pieface.readthedocs.io/en/latest/script_input.html\n.. _API reference: http://pieface.readthedocs.io/en/latest/api_reference.html",
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