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    "info": {
        "author": "Laurent P. Ren\u00e9 de Cotret",
        "author_email": "laurent.renedecotret@mail.mcgill.ca",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 4 - Beta",
            "Environment :: Console",
            "Intended Audience :: Developers",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: BSD License",
            "Natural Language :: English",
            "Operating System :: OS Independent",
            "Programming Language :: Python",
            "Programming Language :: Python :: 3.6",
            "Programming Language :: Python :: 3.7",
            "Topic :: Scientific/Engineering",
            "Topic :: Scientific/Engineering :: Bio-Informatics",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Physics"
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        "description": "========\ncrystals\n========\n\n.. image:: https://readthedocs.org/projects/crystals/badge/?version=master\n    :target: https://crystals.readthedocs.io/\n    :alt: Documentation Status\n\n.. image:: https://ci.appveyor.com/api/projects/status/github/LaurentRDC/crystals?branch=master&svg=true\n    :alt: AppVeyor Build Status\n    :target: https://ci.appveyor.com/project/LaurentRDC/crystals\n\n.. image:: https://img.shields.io/pypi/v/crystals.svg\n    :alt: PyPI Package latest release\n    :target: https://pypi.python.org/pypi/crystals\n\n.. image:: https://img.shields.io/conda/vn/conda-forge/crystals.svg\n    :target: https://anaconda.org/conda-forge/crystals\n    :alt: Conda-forge Version\n\n.. image:: https://img.shields.io/pypi/pyversions/crystals.svg\n    :alt: Supported Python versions\n    :target: https://pypi.python.org/pypi/crystals\n\n``crystals`` is a library of data structure and algorithms to manipulate abstract crystals in a Pythonic way. ``crystals`` helps with reading crystallographic \nfiles (like .cif and .pdb), provides access to atomic positions, scattering utilities, and allows for symmetry determination. Although ``crystals`` can be used on its own,\nit was made to be integrated into larger projects (like `scikit-ued <https://github.com/LaurentRDC/scikit-ued>`_).\n\nTake a look at the `documentation <https://crystals.readthedocs.io/>`_ for more information.\n\nUsage example\n=============\n\n``crystals`` is all about constructing crystals and getting information about the resulting object. Crystals can be built from a variety of sources:\n\n* From files on disk, such as Crystallography Information Files (CIF);\n* From the internal database of over 90 structure files (mostly elemental crystals);\n* From online databases, such as the `RCSB Protein DataBank <http://www.rcsb.org/>`_ or the \n  `Crystallography Open Database <http://www.crystallography.net/cod/>`_.\n\nHere's a quick example of building a crystal from the internal database::\n\n    >>> from crystals import Crystal\n    >>>\n    >>> vo2 = Crystal.from_database('vo2-m1')\n    >>> print(vo2)\t   # Short string representation\n    < Crystal object with following unit cell:\n        Atom O  @ (0.90, 0.79, 0.80)\n        Atom O  @ (0.90, 0.71, 0.30)\n        Atom O  @ (0.61, 0.31, 0.71)\n        Atom O  @ (0.39, 0.69, 0.29)\n        Atom O  @ (0.61, 0.19, 0.21)\n        Atom O  @ (0.10, 0.29, 0.70)\n        Atom O  @ (0.10, 0.21, 0.20)\n        Atom O  @ (0.39, 0.81, 0.79)\n        Atom V  @ (0.76, 0.03, 0.97)\n        Atom V  @ (0.76, 0.48, 0.47)\n        ... omitting 2 atoms ...\n    Lattice parameters:\n        a=5.743\u00c3\u2026, b=4.517\u00c3\u2026, c=5.375\u00c3\u2026\n        \u00ce\u00b1=90.000\u00c2\u00b0, \u00ce\u00b2=122.600\u00c2\u00b0, \u00ce\u00b3=90.000\u00c2\u00b0\n    Chemical composition:\n        O: 66.667%\n        V: 33.333%\n    Source:\n        (...omitted...)\\crystals\\cifs\\vo2-m1.cif >\n\nSymmetry information is also readily available::\n\n    >>> print(vo2.symmetry())\n    {'international_symbol': 'P2_1/c', \n     'hall_symbol': '-P 2ybc', \n     'hm_symbol': 'P121/c1',\n     'international_number': 14, \n     'hall_number': 81, \n     'international_full': 'P 1 2_1/c 1', \n     'pointgroup': 'C2h'}\n\nInstallation\n============\n\n``crystals`` is available on the Python Package Index::\n\n    pip install crystals\n\nFor users of the conda package manager, ``crystals`` is also available from the conda-forge channel::\n\n    conda install -c conda-forge crystals\n\nFrom source\n-----------\n\n``crystals`` can also be installed from source::\n\n    git clone https://github.com/LaurentRDC/crystals.git\n    cd crystals\n    python setup.py install\n\nYou can install the latest development version using ``pip`` as well::\n\n    python -m pip install git+git://github.com/LaurentRDC/crystals.git\n\nTo build documentation, you will need a few more packages, listed in ``dev-requirements.txt``. For example, to build documentation from source::\n\n    git clone https://github.com/LaurentRDC/crystals.git\n    cd crystals\n    pip install -r dev-requirements.txt\n    python setup.py build_sphinx\n\nDocumentation\n=============\n\nThe documentation, including a user guide as well as detailed reference, is available here: https://crystals.readthedocs.io/\n\nDevelopment\n===========\n\nTests can be run with the standard library's `unittest` module:: \n\n    python -m unittest discover\n\nSome optional tests might be skipped if dependencies are not installed, e.g. `ASE`.\n\nCitations\n=========\n\nAs this package is a spinoff from ``scikit-ued``, please consider citing the following publication if you find ``crystals`` useful:\n\n.. [#] L. P. Ren\u00c3\u00a9 de Cotret, M. R. Otto, M. J. Stern. and B. J. Siwick, *An open-source software ecosystem for the interactive \n       exploration of ultrafast electron scattering data*, Advanced Structural and Chemical Imaging **4**:11 (2018) \n       DOI: 10.1186/s40679-018-0060-y\n\nUnderlying algorithms provided by ``spglib`` are described in the following publication:\n\n.. [#] A. Togo and I. Tanaka, *spglib: a software library for crystal symmetry search*. https://arxiv.org/abs/1808.01590 \n       (written at version 1.10.4).\n\nStructure parsing from CIF files has been tested for correctness against CIF2CELL, detailed here:\n\n.. [#] Torbjorn Bjorkman, *CIF2Cell: Generating geometries for electronic structure programs*, \n       Computer Physics Communications 182, 1183-1186 (2011) doi: 10.1016/j.cpc.2011.01.013\n\nStructure parsing from PDB files has been tested for correctness against ``Bio.PDB``, detailed here:\n\n.. [#] Hamelryck, T., Manderick, B. *PDB parser and structure class implemented in Python*. Bioinformatics 19: 2308\u00e2\u20ac\u201c2310 (2003)\n\nAtomic weights are reported in the following publication:\n\n.. [#] Meija, J., Coplen, T., Berglund, M., et al. (2016). Atomic weights of the elements 2013 (IUPAC Technical Report). \n       Pure and Applied Chemistry, 88(3), pp. 265-291. Retrieved 30 Nov. 2016, doi:10.1515/pac-2015-0305\n\nAknowledgements\n===============\n\nThis package depends on the work of some amazing people. Of note are the `spglib contributors <https://github.com/atztogo/spglib>`_.\n\nSupport / Report Issues\n=======================\n\nAll support requests and issue reports should be `filed on Github as an issue <https://github.com/LaurentRDC/crystals/issues>`_.\n\nLicense\n=======\n\n``crystals`` is made available under the BSD 3-clause license. For more details, see `LICENSE <https://github.com/LaurentRDC/crystals/blob/master/LICENSE>`_.\n\nRelated projects\n================\n\n- Streaming operations on NumPy arrays are available in the `npstreams package <https://pypi.org/pypi/npstreams>`_.\n\n- Interactive exploration of ultrafast electron diffraction data with the `iris-ued package <https://pypi.org/project/iris-ued/>`_.\n\n- Data structures and algorithms to handle ultrafast electron scattering data in the `scikit-ued package <https://pypi.org/project/scikit-ued>`_.",
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