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    "info": {
        "author": "Philippe T. Pinard",
        "author_email": "philippe.pinard@gmail.com",
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            "Development Status :: 4 - Beta",
            "Intended Audience :: End Users/Desktop",
            "License :: OSI Approved :: MIT License",
            "Natural Language :: English",
            "Operating System :: OS Independent",
            "Programming Language :: Python",
            "Topic :: Scientific/Engineering",
            "Topic :: Scientific/Engineering :: Physics"
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        "description": "######\npyxray\n######\n\n.. image:: https://img.shields.io/pypi/v/pyxray.svg\n   :target: https://pypi.python.org/pypi/pyxray\n\n.. image:: https://img.shields.io/travis/openmicroanalysis/pyxray.svg\n   :target: https://travis-ci.org/openmicroanalysis/pyxray\n\n.. image:: https://img.shields.io/codecov/c/github/openmicroanalysis/pyxray.svg\n   :target: https://codecov.io/github/openmicroanalysis/pyxray\n\n.. image:: https://readthedocs.org/projects/pyxray/badge/?version=latest\n   :target: https://pyxray.readthedocs.io/en/latest/?badge=latest\n   :alt: Documentation Status\n\n*pyxray* is a Python library that defines basic object to specify atomic\nsubshells and X-ray transitions.\nThe objects also provide critical information as the energy, existence and\ndifferent notations of the X-ray transitions.\n\n*pyxray* supports 3.6+ (no Python 2.x support).\n\nInstallation\n============\n\nEasiest way to install using ``pip``::\n\n    pip install pyxray\n\nFor development installation from the git repository::\n\n    git clone git@github.com/openmicroanalysis/pyxray.git\n    cd pyxray\n    pip install -e .\n\nSee development section below\n\nMethods\n=======\n\nAll methods below are accessed by importing ``pyxray``:\n\n.. code:: python\n\n    import pyxray\n\nVariables of the methods are defined as follows\n\n* ``element``:\n    either\n\n    * `Element <http://github.com/openmicroanalysis/pyxray/blob/master/pyxray/descriptor.py>`_ object\n    * atomic number\n    * symbol (case insensitive)\n    * name (in any language, case insensitive)\n    * object with attribute ``atomic_number`` or ``z``\n\n* ``atomic_shell``:\n    either\n\n    * `AtomicShell <http://github.com/openmicroanalysis/pyxray/blob/master/pyxray/descriptor.py>`_ object\n    * principal quantum number\n    * any notation (case insensitive)\n\n* ``atomic_subshell``:\n    either\n\n    * `AtomicSubshell <http://github.com/openmicroanalysis/pyxray/blob/master/pyxray/descriptor.py>`_ object\n    * a ``tuple`` of principal quantum number, azimuthal quantum number\n      and total angular momentum nominator (e.g. ``(1, 0, 1)`` for the atomic\n      subshell ``1s^{0.5}``\n    * any notation (case insensitive)\n\n* ``xray_transition``:\n    either\n\n    * `XrayTransition <http://github.com/openmicroanalysis/pyxray/blob/master/pyxray/descriptor.py>`_ object\n    * a ``tuple`` of source and destination subshells\n    * any notation (case insensitive)\n\n* ``language``:\n    language code (e.g. ``en``, ``fr``, ``de``)\n\n* ``notation``:\n    name of a notation (case insensitive),\n    ``iupac``, ``siegbahn`` and ``orbital`` are usually supported\n\n* ``encoding``:\n    type of encoding, either ``ascii``, ``utf16``, ``html`` or ``latex``\n\n* ``reference``:\n    reference to use to retrieve this value, either\n\n    * `Reference <http://github.com/openmicroanalysis/pyxray/blob/master/pyxray/descriptor.py>`_ object\n    * BibTeX key of a reference\n    * ``None``, the default reference will be used or the first reference found\n\nElement properties\n------------------\n\nProperties associated with an element, defined as the ground state of an atom\nwhere the number of protons equal the number of electrons.\n\n* ``pyxray.element(element)``\n    Returns element descriptor.\n\n* ``pyxray.element_atomic_number(element)``\n    Returns atomic number of an element.\n\n    Examples:\n\n    .. code:: python\n\n        pyxray.element_atomic_number('fe') #=> 26\n        pyxray.element_atomic_number('Fe') #=> 26\n        pyxray.element_atomic_number('iron') #=> 26\n        pyxray.element_atomic_number('eisen') #=> 26\n\n* ``pyxray.element_symbol(element, reference=None)``\n    Returns symbol of an element.\n\n* ``pyxray.element_name(element, language='en', reference=None)``\n    Returns full name of an element, in the language specified.\n\n* ``pyxray.element_atomic_weight(element, reference=None)``\n    Returns atomic weight of an element.\n    The atomic weight is defined by the CIAAW as it is the ratio of\n    the average atomic mass of an element over 1/12 of the mass of the\n    carbon-12 atom.\n\n* ``pyxray.element_mass_density_kg_per_m3(element, reference=None)``\n    Returns mass density (in kg/m3) of an element.\n\n* ``pyxray.element_mass_density_g_per_cm3(element, reference=None)``\n    Returns mass density (in g/cm3) of an element.\n\n* ``pyxray.element_xray_transition(element, reference=None)``\n    Returns X-ray transition descriptor if x-ray transition has a\n    probability greater than 0 for that element.\n\n* ``pyxray.element_xray_transitions(element, xray_transition_set=None, reference=None)``\n    Returns all X-ray transitions which have a probability greater than 0\n    for that element. If *xray_transition_set* is not ``None``, returns all\n    x-ray transitions for this x-ray transition set.\n\nAtomic shell properties\n-----------------------\n\nProperties associated with an `atomic shell <https://en.wikipedia.org/wiki/Electron_shell>`_,\ndefined by its principal quantum number.\n\n* ``pyxray.atomic_shell(atomic_shell)``\n    Returns atomic shell descriptor.\n\n* ``pyxray.atomic_shell_notation(atomic_shell, notation, encoding='utf16', reference=None)``\n    Returns notation of an atomic shell.\n\nAtomic subshell properties\n--------------------------\n\nProperties associated with an `atomic subshell <https://en.wikipedia.org/wiki/Electron_shell#Subshells>`_,\na subdivision of atomic shells.\n\n* ``pyxray.atomic_subshell(atomic_subshell)``\n    Returns atomic subshell descriptor.\n\n* ``pyxray.atomic_subshell_notation(atomic_subshell, notation, encoding='utf16', reference=None)``\n    Returns notation of an atomic subshell.\n\n    Examples:\n\n    .. code:: python\n\n        pyxray.atomic_subshell_notation('L3', 'iupac', 'latex') #=> 'L$_{3}$'\n        pyxray.atomic_subshell_notation('L3', 'orbital') #-> '2p3/2'\n\n* ``pyxray.atomic_subshell_binding_energy_eV(element, atomic_subshell, reference=None)``\n    Returns binding energy of an element and atomic subshell (in eV).\n\n* ``pyxray.atomic_subshell_radiative_width_eV(element, atomic_subshell, reference=None)``\n    Returns radiative width of an element and atomic subshell (in eV).\n\n* ``pyxray.atomic_subshell_nonradiative_width_eV(element, atomic_subshell, reference=None)``\n    Returns nonradiative width of an element and atomic subshell (in eV).\n\n* ``pyxray.atomic_subshell_occupancy(element, atomic_subshell, reference=None)``\n    Returns occupancy of an element and atomic subshell.\n\nX-ray transition properties\n---------------------------\n\nProperties associated with an electron transition, relaxation process of an\nelectron between quantum states leading to X-rays emission.\n\n* ``pyxray.xray_transition(xray_transition)``\n    Returns X-ray transition descriptor.\n\n* ``pyxray.xray_transition_notation(xray_transition, notation, encoding='utf16', reference=None)``\n    Returns notation of an X-ray transition.\n\n    Examples:\n\n    .. code:: python\n\n        pyxray.transition_notation('Ka1', 'iupac') #=> 'K-L3'\n        pyxray.transition_notation('Ka', 'iupac') #=> 'K-L2,3'\n        pyxray.transition_notation('L3-M1', 'siegbahn', 'ascii') #=> 'Ll'\n\n* ``pyxray.xray_transition_energy_eV(element, xray_transition, reference=None)``\n    Returns energy of an element and X-ray transition (in eV).\n\n    Examples:\n\n    .. code:: python\n\n        pyxray.xray_transition_energy_eV(14, 'Ka1') #=> 1740.0263764535946\n        pyxray.xray_transition_energy_eV(14, 'Ma1') #=> NotFound exception\n\n* ``pyxray.xray_transition_probability(element, xray_transition, reference=None)``\n    Returns probability of an element and X-ray transition.\n\n* ``pyxray.xray_transition_relative_weight(element, xray_transition, reference=None)``\n    Returns relative weight of an element and X-ray transition.\n\nX-ray line\n----------\n\nObject to represent an x-ray transition and its properties.\n\n* ``pyxray.xray_line(element, xray_transition, reference=None)``\n    Returns X-ray line descriptor.\n\n.. code:: python\n\n   xrayline = pyxray.xray_line(14, 'Ka1')\n   xrayline.atomic_number #=> 14\n   xrayline.transition #=> XrayTransition(2, 1, 3, 1, 0, 1)\n   xrayline.iupac #=> Si K\u2013L3\n   xrayline.siegbahn #=> Si K\u03b11\n   xrayline.energy_eV #=> 1740.0\n   xrayline.probability #=> 0.031705199999999996\n   xrayline.relative_weight #=> 1.0\n\nAs any other descriptors, X-ray line objects are immutable and hashable so they can be used as keys of a dictionary.\n\n.. code:: python\n\n   xrayline1 = pyxray.xray_line(13, 'Ka1')\n   xrayline2 = pyxray.xray_line('Al', 'Ka1')\n   xrayline1 == xrayline2 #=> True\n   pyxray.xray_line(13, 'Ka1') == pyxray.xray_line(13, 'Ka') #=> False\n\nTo sort X-ray lines, use one of their properties:\n\n.. code:: python\n\n   from operator import attrgetter\n   lines = [pyxray.xray_line(14, 'Ka1'), pyxray.xray_line(13, 'Ka1'), pyxray.xray_line(14, 'Ll')]\n   sorted(lines, key=attrgetter('energy_eV')) #=> [XrayLine(Si L3\u2013M1), XrayLine(Al K\u2013L3), XrayLine(Si K\u2013L3)]\n\nComposition\n-----------\n\nDefines a composition of a compound.\n\nTo create a composition, use the class methods:\n\n* ``Composition.from_pure(z)``\n* ``Composition.from_formula(formula)``\n* ``Composition.from_mass_fractions(mass_fractions, formula=None)``\n* ``Composition.from_atomic_fractions(atomic_fractions, formula=None)``\n\nUse the following attributes to access the composition values:\n\n* ``mass_fractions``: ``dict`` where the keys are atomic numbers and the values weight fractions.\n* ``atomic_fractions``: ``dict`` where the keys are atomic numbers and the values atomic fractions.\n* ``formula``: chemical formula\n\nThe composition object is immutable, i.e. it cannot be modified once created.\nEquality can be checked.\nIt is hashable.\nIt can be pickled or copied.\n\nRelease notes\n=============\n\n1.6.1\n-----\n\n- Fix deprecation warning with new setuptools\n- Fix problem with requests caching\n\n1.6\n---\n\n- Add ordering of Element, AtomicShell, AtomicSubshell\n- Use `sqlalchemy <https://sqlalchemy.org>`_ to create and interact with database\n- Add probability and relative weight properties to XrayLine\n- Add possibility to define preferred references\n\n1.5\n---\n\n- Add composition object\n\n1.4\n---\n\n* `#13 <https://github.com/openmicroanalysis/pyxray/pull/13>`_ Add DTSA X-ray subshell and line data\n* `#14 <https://github.com/openmicroanalysis/pyxray/pull/14>`_ Use dataclasses for descriptors and properties\n\n1.3.4\n-----\n\n* Fix descriptors can be copied and pickled.\n\n1.3.3\n-----\n\n* Fix method `element_xray_transitions` not to return duplicates.\n\n1.3.2\n-----\n\n* Add energy to XrayLine.\n* Fix missing energy property for x-ray transition sets from JEOL database.\n* Clean up of unit tests.\n\n1.3.1\n-----\n\n* Make XrayLine a descriptor and add method to create it from database.\n\n1.2.1\n-----\n\n* Fix in build process.\n\n1.2.0\n-----\n\n* Add ``XrayLine`` class.\n\nContributors\n============\n\n* `@drix00 <https://github.com/drix00>`_\n\nDevelopment\n===========\n\n*pyxray* stores all data for the above functions in a *SQLite* database.\nThe database is constructed during the build process of the Python package\n(i.e. ``python setup.py build``) using registered parsers.\nThe provided parsers are located in the package ``pyxray.parser``, but external\nparsers can be provided by registering to the entry point ``pyxray.parser``.\nIn short, the database is not provide in the source code, only in the\ndistributed version.\nIt is therefore necessary to build the *SQLite* database when running *pyxray*\nin development mode.\nBuilding the database will take several minutes.\nIn short, in the *pyxray folder*, run\n\n.. code:: shell\n\n   pip install -e .[develop]\n   python3 setup.py build\n\nBuild the documentation:\n\n.. code-block:: console\n\n    $ cd docs\n    $ make html\n\nAdd or modify the API documentation:\n\n.. code-block:: console\n\n    $ cd docs\n    $ sphinx-apidoc -o source/api -e -f -P ../pyxray\n    $ make html\n\nLicense\n=======\n\nThe library is provided under the MIT license.\n\n*pyxray* was partially developed as part of the doctorate thesis project of\nPhilippe T. Pinard at RWTH Aachen University (Aachen, Germany) under the\nsupervision of Dr. Silvia Richter.\n\nCopyright (c) 2015-2016/06 Philippe Pinard and Silvia Richter\n\nCopyright (c) 2016/06-2019 Philippe Pinard\n\n\n\n\n\n\n\n",
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