Metadata-Version: 1.1
Name: mendeleev
Version: 0.1.0
Summary: Python API with a database of atomic properties for elements in the periodic table
Home-page: https://bitbucket.org/lukaszmentel/mendeleev
Author: Lukasz Mentel
Author-email: lmmentel@gmail.com
License: MIT
Download-URL: https://bitbucket.org/lukaszmentel/mendeleev/get/v0.1.0.tar.gz
Description: =================
        mendeleev package
        =================
        
        This package provides an API for accessing various properties of elements from
        the periodic table of elements.
        
        Data
        ====
        
        The followig data is currently avaialble:
        
        +-----------------------+-------+-------------------------------------+-------------+
        | Name                  | Type  | Comment                             | Data Source |
        +=======================+=======+=====================================+=============+
        | annotation            | str   | Annotations regarding ithe data     |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | atomic_number         | int   | Atomic number                       |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | atomic_radius         | float | Atomic radius in pm                 |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | atomic_volume         | float | Atomic volume in cm3/mol            |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | block                 | int   | Block in periodic table             |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | boiling_point         | float | Boiling temperature in K            |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | covalent_radius       | float | Covalent radius in pm               |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | density               | float | Density at 295K in g/cm3            |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | description           | str   | Short description of the element    |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | dipole_polarizability | float | Dipole polarizability in a.u.       | [1]_        |
        +-----------------------+-------+-------------------------------------+-------------+
        | electron_affinity     | float | Electron affinity in eV             |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | electronegativity     | float | Electronegativity (Pauling scale)   |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | econf                 | str   | Ground state electron configuration |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | evaporation_heat      | float | Evaporation heat in kJ/mol          |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | fusion_heat           | float | Fusion heat in kJ/mol               |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | group                 | int   | Group in periodic table             |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | ionenergy             | tuple | Ionization energies in eV           | [2]_        |
        +-----------------------+-------+-------------------------------------+-------------+
        | ionic_radii           | list  | Ionic radii                         | [3]_        |
        +-----------------------+-------+-------------------------------------+-------------+
        | isotopes              | list  | Isotopes                            |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | lattice_constant      | float | Lattice constant in Angstrom        |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | lattice_structure     | str   | Lattice structure code              |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | mass                  | float | Relative atomic mass.               |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | melting_point         | float | Melting temperature in K            |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | name                  | str   | Name in english                     |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | oxistates             | list  | Oxidation states                    |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | period                | int   | Period in periodic table            |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | series                | int   | Index to chemical series            |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | specific_heat         | float | Specific heat in J/g mol @ 20 C     |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | symbol                | str   | Chemical symbol                     |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | thermal_conductivity  | float | Thermal conductivity in @/m K @25 C |             |
        +-----------------------+-------+-------------------------------------+-------------+
        | vdw_radius            | float | Van der Waals radius in pm          |             |
        +-----------------------+-------+-------------------------------------+-------------+
        
        .. [1] P. Schwerdtfeger "Table of experimental and calculated static dipole
           polarizabilities for the electronic ground states of the neutral elements
           (in atomic units)", February 11, 2014 `source <http://ctcp.massey.ac.nz/Tablepol2014.pdf>`_
        .. [2] `NIST Atomic Database <http://physics.nist.gov/cgi-bin/ASD/ie.pl>`_
           accessed on April 13, 2015
        .. [3] Shannon, R. D. (1976). Revised effective ionic radii and systematic
           studies of interatomic distances in halides and chalcogenides.
           Acta Crystallographica Section A.
           `doi:10.1107/S0567739476001551 <http://www.dx.doi.org/10.1107/S0567739476001551>`_
        
        
        
        Installation
        ============
        
        The package can be installed using `pip <https://pypi.python.org/pypi/pip>`_
        
        .. code-block:: bash
        
           pip install mendeleev
        
        You can also install the most recent version from the repository:
        
        .. code-block:: bash
        
           pip install https://bitbucket.org/lukaszmentel/mendeleev/get/tip.tar.gz
        
        Usage
        =====
        
        The simple interface to the data is through the ``element`` method that returns
        the ``Element`` objects::
        
           >>> from mendeleev import element
        
        The ``element`` method accepts unique identifiers: atomic number, atomic
        symbol or element's name in english. To retrieve the entries on Silicon by
        symbol type
        
        .. code-block:: python
        
           >>> si = element('Si')
           >>> si
           Element(
        	    annotation=u'',
           	    atomic_number=14,
         	 	atomic_radius=132.0,
         	 	atomic_volume=12.1,
         	 	block=u'p',
         	 	boiling_point=2628.0,
         	 	covalent_radius=111.0,
         	 	density=2.33,
         	 	description=u"Metalloid element belonging to group 14 of the periodic table. It is the second most abundant element in the Earth's crust, making up 25.7% of it by weight. Chemically less reactive than carbon. First identified by Lavoisier in 1787 and first isolated in 1823 by Berzelius.",
         	 	dipole_polarizability=37.31,
         	 	electron_affinity=1.389521,
         	 	electronegativity=1.9,
         	 	electronic_configuration=u'[Ne] 3s2 3p2',
         	 	evaporation_heat=383.0,
         	 	fusion_heat=50.6,
         	 	group_id=14,
         	 	lattice_constant=5.43,
         	 	lattice_structure=u'DIA',
         	 	mass=28.0855,
         	 	melting_point=u'1683',
         	 	name=u'Silicon',
         	 	period=3,
         	 	specific_heat=0.703,
         	 	symbol=u'Si',
         	 	thermal_conductivity=149.0,
         	 	vdw_radius=210.0,
           )
        
        Similarly to access the data by atomic number or element names type
        
        .. code-block:: python
        
           >>> al = element(13)
           >>> al.name
           'Aluminium'
           >>> o = element('Oxygen')
           >>> o.atomic_number
           8
        
        Lists of elements
        -----------------
        
        The ``element`` method also accepts list or tuple  of identifiers and then
        returns a list of ``Element`` objects
        
        .. code-block:: python
        
           >>> c, h, o = element(['C', 'Hydrogen', 8])
           >>> c.name, h.name, o.name
           ('Carbon', 'Hydrogen', 'Oxygen')
        
        Composite Attributes
        --------------------
        
        Currently four of the attributes are more complex object than ``str``, ``int``
        or ``float``, those are:
        
        * ``oxistates``, returns a list of oxidation states
        * ``ionenergies``, returns a dictionary of ionization energies
        * ``isotopes``, returns a list of ``Isotope`` objects
        * ``ionic_radii`` returns a list of ``IonicRadius`` objects
        
        Oxidation states
        ++++++++++++++++
        
        For examples ``oxistates`` returns a list of oxidation states for
        a given element
        
        .. code-block:: python
        
           >>> fe = element('Fe')
           >>> fe.oxistates
           [6, 3, 2, 0, -2]
        
        Ionization energies
        +++++++++++++++++++
        
        The ``ionenergies`` returns a dictionary with ionization energies as values and
        degrees of ionization as keys.
        
        .. code-block:: python
        
           >>> fe = element('Fe')
           >>> fe.ionenergies
           {1: 7.9024678,
            2: 16.1992,
            3: 30.651,
            4: 54.91,
            5: 75.0,
            6: 98.985,
            7: 125.0,
            8: 151.06,
            9: 233.6,
            10: 262.1,
            11: 290.9,
            12: 330.81,
            13: 361.0,
            14: 392.2,
            15: 456.2,
            16: 489.312,
            17: 1262.7,
            18: 1357.8,
            19: 1460.0,
            20: 1575.6,
            21: 1687.0,
            22: 1798.43,
            23: 1950.4,
            24: 2045.759,
            25: 8828.1875,
            26: 9277.681}
        
        Isotopes
        ++++++++
        
        The ``isotopes`` attribute returns a list of ``Isotope`` objects with the
        following attributes per isotope
        
        * ``atomic_number``
        * ``mass``
        * ``abundance``
        * ``mass_number``
        
        .. code-block:: python
        
           >>> fe = element('Fe')
           >>> for iso in fe.isotopes:
           ...     print(iso)
            26   55.93494  91.75%    56
            26   56.93540   2.12%    57
            26   57.93328   0.28%    58
            26   53.93961   5.85%    54
        
        The columns represent the attributes ``atomic_number``, ``mass``,
        ``abundance`` and ``mass_number`` respectively.
        
        Ionic radii
        +++++++++++
        
        Another composite attribute is ``ionic_radii`` which returns a list of
        ``IonicRadius`` object with the following attributes
        
        * ``atomic_number``, atomic number of the ion
        * ``charge``, charge of the ion
        * ``econf``, electronic configuration of the ion
        * ``coordination``, coordination type of the ion
        * ``spin``, spin state of the ion (*HS* or *LS*)
        * ``crystal_radius``
        * ``ionic_radius``
        * ``origin``, source of the data
        * ``most_reliable``, recommended value
        
        .. code-block:: python
        
           >>> fe = element('Fe')
           >>> for ir in fe.ionic_radii:
           ...     print(ir)
           charge=   2, coordination=IV   , crystal_radius= 0.770, ionic_radius= 0.630
           charge=   2, coordination=IVSQ , crystal_radius= 0.780, ionic_radius= 0.640
           charge=   2, coordination=VI   , crystal_radius= 0.750, ionic_radius= 0.610
           charge=   2, coordination=VI   , crystal_radius= 0.920, ionic_radius= 0.780
           charge=   2, coordination=VIII , crystal_radius= 1.060, ionic_radius= 0.920
           charge=   3, coordination=IV   , crystal_radius= 0.630, ionic_radius= 0.490
           charge=   3, coordination=V    , crystal_radius= 0.720, ionic_radius= 0.580
           charge=   3, coordination=VI   , crystal_radius= 0.690, ionic_radius= 0.550
           charge=   3, coordination=VI   , crystal_radius= 0.785, ionic_radius= 0.645
           charge=   3, coordination=VIII , crystal_radius= 0.920, ionic_radius= 0.780
           charge=   4, coordination=VI   , crystal_radius= 0.725, ionic_radius= 0.585
           charge=   6, coordination=IV   , crystal_radius= 0.390, ionic_radius= 0.250
        
        
        Documentation
        =============
        
        .. image:: https://readthedocs.org/projects/elements/badge/
           :target: https://elements.readthedocs.org/en/latest/
           :alt: Documentation Status
        
        Documentation can be found `here <http://elements.readthedocs.org/en/latest/>`_.
        
        
        License
        =======
        
        | The MIT License (MIT)
        |
        | Copyright (c) 2015 Lukasz Mentel
        |
        | Permission is hereby granted, free of charge, to any person obtaining a copy
        | of this software and associated documentation files (the "Software"), to deal
        | in the Software without restriction, including without limitation the rights
        | to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
        | copies of the Software, and to permit persons to whom the Software is
        | furnished to do so, subject to the following conditions:
        |
        | The above copyright notice and this permission notice shall be included in all
        | copies or substantial portions of the Software.
        |
        | THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
        | IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
        | FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
        | AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
        | LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
        | OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
        | SOFTWARE.
        
        
Keywords: periodic,table,elements,atomic,properties,mendeleev
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: Environment :: Console
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Natural Language :: English
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
