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    "info": {
        "author": "Andrey Sobolev",
        "author_email": "andrey.n.sobolev@gmail.com",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 3 - Alpha",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: MIT License",
            "Programming Language :: Python :: 2",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3",
            "Programming Language :: Python :: 3.3",
            "Programming Language :: Python :: 3.4",
            "Programming Language :: Python :: 3.5",
            "Programming Language :: Python :: 3.6",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Physics"
        ],
        "description": "=================\nQuantum Esperanto\n=================\n\n*Quantum Esperanto* is a fast parser of XML files output by DFT codes (*vasp* as of now) written in Cython.\nIt takes advantage of lxml, a Python wrapper around libxml2 library, and its Cython interface.\nXML files are parsed to a Python dictionary in a transparent way. It is really fast, up to 10 times faster than the\nparser used by pymatgen_ project.\n\nInstallation\n------------\n\nAs Quantum Esperanto is not yet on PyPI, it can be installed from GitHub_:\n\n::\n\n  $ git clone https://github.com/tilde-lab/quantum_esperanto\n  $ cd quantum_esperanto\n  $ pip install .\n\nThe Python prerequisites for the package are ``numpy`` and ``lxml`` (should be installed automatically with ``pip``).\nAlso, C compiler such as ``gcc`` must be present in the system.\n\nIt is possible to install the package in development mode. This will install ``Cython`` as well as ``nose`` test suite.\nTo do it issue the following command after cloning the repository and changing the directory:\n\n::\n\n  $ cd quantum_esperanto\n  $ pip install -e .[dev]\n\nAfter install it is possible to run several tests to check if the installation was completed successfully. It can be\ndone with the following commands in ``quantum_esperanto`` directory:\n\n::\n\n  $ python setup.py test\n\nIf everything is OK, you're all set to start using the package.\n\nUsage\n-----\n\nThe parser can be used in a very simple way. First, the parser has to be instantiated, and then the ``parse_file``\nmethod of the parser returns the dictionary of parsed values:\n\n.. code:: python\n\n  from quantum_esperanto.vasp import VaspParser\n  parser = VaspParser()\n  d = parser.parse_file('vasprun.xml')\n\nThe possible arguments for the parser are:\n\n**recover**\n  (boolean, default: *True*) a flag that allows recovering broken XML. It is very useful in case of unfinished\n  calculations; however, it exits on the first XML error and the returned dictionary contains parsed values up to the\n  first XML error only. When XML recovery is needed, a warning is printed to stderr.\n\n**whitelist**\n  (list, default: *None*) the list of parent tag names that are only needed to parsed. If None, then all tags are parsed.\n\nParsing result\n--------------\n\nThe result of parsing is a dictionary that follows the structure of ``vasprun.xml``. The keys of the dictionary are\neither tag names (for ``i``, ``v``, ``varray`` tags), or ``tag:tag name`` construction (for tags that do have name\nattribute), or just tags themselves. The values are either tag contents converted to the right type (specified by ``type``\ntag attribute) or (in case of varrays and sets) Numpy arrays. Fortran overflows (denoted by `*****`) are converted to\nNaNs in case of float values and to MAXINT in case of integer values.\n\n**Example**:\n\n*xml file*\n\n.. code:: xml\n\n <structure name=\"primitive_cell\" >\n  <crystal>\n   <varray name=\"basis\" >\n    <v>       1.43300000       1.43300000       1.43300000 </v>\n    <v>       1.43300000      -1.43300000      -1.43300000 </v>\n    <v>      -1.43300000       1.43300000      -1.43300000 </v>\n   </varray>\n   <i name=\"volume\">     11.77059895 </i>\n   <varray name=\"rec_basis\" >\n    <v>       0.34891835       0.34891835       0.00000000 </v>\n    <v>       0.34891835      -0.00000000      -0.34891835 </v>\n    <v>      -0.00000000       0.34891835      -0.34891835 </v>\n   </varray>\n  </crystal>\n  <varray name=\"positions\" >\n   <v>       0.00000000       0.00000000       0.00000000 </v>\n  </varray>\n </structure>\n\n*resulting dictionary* (printed with *pprint*):\n\n.. code:: python\n\n  {'structure:primitive_cell': {'crystal': {'basis': array([[ 1.433,  1.433,  1.433],\n                                                            [ 1.433, -1.433, -1.433],\n                                                            [-1.433,  1.433, -1.433]]),\n                                            'rec_basis': array([[ 0.34891835,  0.34891835,  0.        ],\n                                                                [ 0.34891835, -0.        , -0.34891835],\n                                                                [-0.        ,  0.34891835, -0.34891835]]),\n                                            'volume': 11.77059895},\n                                'positions': array([[ 0.,  0.,  0.]])}}\n\nLicense\n-------\n\nQuantum Esperanto is licensed under MIT license.\n\n.. _GitHub: http://www.github.com/tilde-lab/quantum_esperanto\n.. _pymatgen: https://pymatgen.org\n",
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        "summary": "A fast parser of XML files output by VASP DFT code written in Cython.",
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