Metadata-Version: 1.1
Name: mendeleev
Version: 0.6.0
Summary: Python API with a database of atomic properties for elements in the periodic table
Home-page: https://github.com/lmmentel/mendeleev
Author: Lukasz Mentel
Author-email: lmmentel@gmail.com
License: MIT
Download-URL: https://github.com/lmmentel/mendeleev/archive/master.zip
Description: 
        Installation_ | Documentation_  | Usage_ | Contributing_ | License_
        
        ##################
        mendeleev_ package
        ##################
        
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        #########################################################
        Important! This package has been migrated from bitbucket.
        #########################################################
        
        The bitbucket repo is no longer being maintaned and development will continue at github.
        
        ########
        Overview
        ########
        
        This package provides a convenient python API for accessing various properties
        of elements, ions and isotopes in the periodic table of elements.
        
        Moreover it provides an easy to use interface to `pandas <http://pandas.pydata.org/>`_
        and convenient visualization functionality through `bokeh <http://bokeh.pydata.org/en/latest/>`_
        that enables you to create customized periodic tables displaying various properties.
        
        .. image:: docs/source/_static/img/mendeleev_periodic_series.png
            :width: 800px
            :align: center
            :alt: alternate text
        
        
        The ``mendeleev`` package also supplies convenient tools for dealing with electronic configurations, calculating
        functions of atomic properties, exploring the periodic trends in the periodic tables. If you want
        to look at some examples there are a few `tutorials <http://mendeleev.readthedocs.io/en/stable/tutorials.html>`_
        available as `jupyter notebooks <http://jupyter.org/>`_.
        
        *******************
        Interactive web app
        *******************
        
        If you would like to explore the data available in mendeleev_
        check out the interactive web app at `mendeleev.herokuapp.com <http://mendeleev.herokuapp.com/>`_
        where you can create your own periodic tables and visualize the relations between various properties
        of elements.
        
        
        .. image:: docs/source/_static/img/mendeleevapp_periodic.png
            :width: 800px
            :align: center
            :alt: Periodic table view
        
        .. image:: docs/source/_static/img/mendeleevapp_correlations.png
            :width: 800px
            :align: center
            :alt: Correlations view
        
        ****
        Data
        ****
        
        A comprehensive list of the available data together with appropriate references are available in the
        `documentation <mendeleev_>`_. Here the most important entries are listed:
        
        
        Basic properties
        ================
        
        - atomic number
        - atomic weight
        - block
        - cas
        - electrons
        - electronic configuration
        - group
        - name
        - neutrons
        - period
        - protons
        - series
        - symbol
        
        Standardized colors schemes
        ===========================
        
        - cpk_color
        - jmol_color
        - molcas_gv_color
        
        Size related properties
        =======================
        
        - atomic radius
        - covalent radius (Bragg, Cordero, Pyykko, Slater)
        - ionic radius
        - metallic radius
        - van der Waals radius (Alvarez, Batsanov, Bondi, Dreiding, MM3, RT, Truhlar, UFF)
        
        Electronegativity scales
        ========================
        
        - Allen
        - Allred & Rochow
        - Cottrell & Sutton
        - Ghosh
        - Gordy
        - Li & Xue
        - Nagle
        - Martynov & Batsanov
        - Mulliken
        - Pauling
        - Sanderson
        
        Descriptive properties
        ======================
        
        - discoverers
        - discovery location
        - dipole year
        - description
        - name origin
        - sources
        - uses
        
        Physical properties
        ===================
        
        - boiling point
        - C<sub>6</sub>
        - density
        - dipole polarizability
        - electron affinity
        - evaporation heat
        - gas basicity
        - ionization energies
        - lattice structure
        - melting point
        - oxidation states
        - proton affinity
        - specific heat
        - thermal conductivity
        - nuclear screening constants (Slater & Clementi)
        
        Isotope properties
        ==================
        
        - abundance
        - g_factor
        - half_life
        - radioactivity
        - mass
        - mass number
        - spin
        - quadrupole_moment
        
        
        ************
        Installation
        ************
        
        The preferred installation method is with conda_ and you can install
        the package from `my anaconda channel <https://anaconda.org/lmmentel/mendeleev>`_ by
        
        .. code-block:: bash
        
           conda install -c lmmentel mendeleev=0.6.0
        
        The package can also 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 git+https://github.com/lmmentel/mendeleev.git
        
        
        
        *************
        Documentation
        *************
        
        
        Documentation is hosted on `Read the Docs <http://mendeleev.readthedocs.org/en/latest/>`_.
        
        *****
        Usage
        *****
        
        The simplest way of accessing the element data is by importing elements directly from
        the `mendeleev` package by their symbols. For example consider iron (Fe)::
        
           >>> from mendeleev import Fe
           >>> Fe.name
           'Iron'
           >>> Fe.atomic_number
           26
           >>> Fe.thermal_conductivity
           80.4
        
        
        Another, more flexible way is through the ``element`` method that returns
        the ``Element`` object::
        
           >>> 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.name
           'Silicon'
        
        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')
        
        
        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.
        
        Tables and the database
        =======================
        
        mendeleev_ offers also methods for accessing whole tables of data, e.g. table
        with the data on all isotopes and methods for interacting directly with the
        database engine, for more details see the `API documentation <https://mendeleev.readthedocs.io/en/stable/code.html#accessing-data>`_
        and `this tutorial <https://mendeleev.readthedocs.io/en/stable/notebooks/02_tables.html>`_.
        
        CLI utility
        ===========
        
        For those who work in the terminal there is a simple command line interface
        (CLI) for printing the information about a given element. The script name is
        `element.py` and it accepts either the symbol or name of the element or it's
        atomic number as an argument and prints the data about it. For example, to
        print the properties of silicon type
        
        .. code-block:: bash
        
            $ element.py Si
                                        _  _  _  _      _
                                      _(_)(_)(_)(_)_   (_)
                                     (_)          (_)_  _
                                     (_)_  _  _  _  (_)(_)
                                       (_)(_)(_)(_)_   (_)
                                      _           (_)  (_)
                                     (_)_  _  _  _(_)_ (_) _
                                       (_)(_)(_)(_) (_)(_)(_)
        
        
        
            Description
            ===========
        
              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.
        
            Sources
            =======
        
              Makes up major portion of clay, granite, quartz (SiO2), and sand.
              Commercial production depends on a reaction between sand (SiO2) and
              carbon at a temperature of around 2200 °C.
        
            Uses
            ====
        
              Used in glass as silicon dioxide (SiO2). Silicon carbide (SiC) is one
              of the hardest substances known and used in polishing. Also the
              crystalline form is used in semiconductors.
        
            Properties
            ==========
        
            Abundance crust                                         282000
            Abundance sea                                              2.2
            Annotation
            Atomic number                                               14
            Atomic radius                                              132
            Atomic radius rahm                                         232
            Atomic volume                                             12.1
            Atomic weight                                           28.085
            Atomic weight uncertainty                                  NaN
            Block                                                        p
            Boiling point                                             2628
            C6                                                         305
            C6 gb                                                      308
            Cas                                                  7440-21-3
            Covalent radius bragg                                      117
            Covalent radius cordero                                    111
            Covalent radius pyykko                                     116
            Covalent radius pyykko double                              107
            Covalent radius pyykko triple                              102
            Covalent radius slater                                     110
            Cpk color                                              #daa520
            Density                                                   2.33
            Dipole polarizability                                    37.31
            Discoverers                                     Jöns Berzelius
            Discovery location                                      Sweden
            Discovery year                                            1824
            Electron affinity                                      1.38952
            Electronic configuration                          [Ne] 3s2 3p2
            En allen                                                 11.33
            En ghosh                                              0.178503
            En pauling                                                 1.9
            Evaporation heat                                           383
            Fusion heat                                               50.6
            Gas basicity                                             814.1
            Geochemical class                                        major
            Goldschmidt class                                    litophile
            Group id                                                    14
            Heat of formation                                          450
            Is monoisotopic                                           None
            Is radioactive                                           False
            Jmol color                                             #f0c8a0
            Lattice constant                                          5.43
            Lattice structure                                          DIA
            Melting point                                             1683
            Metallic radius                                            117
            Metallic radius c12                                        138
            Molcas gv color                                        #f0c8a0
            Name                                                   Silicon
            Name origin                    Latin: silex, silicus, (flint).
            Period                                                       3
            Proton affinity                                            837
            Series id                                                    5
            Specific heat                                            0.703
            Symbol                                                      Si
            Thermal conductivity                                       149
            Vdw radius                                                 210
            Vdw radius alvarez                                         219
            Vdw radius batsanov                                        210
            Vdw radius bondi                                           210
            Vdw radius dreiding                                        427
            Vdw radius mm3                                             229
            Vdw radius rt                                              NaN
            Vdw radius truhlar                                         NaN
            Vdw radius uff                                           429.5
        
        
        
        ************
        Contributing
        ************
        
        All contributions are welcome!
        
        Issues_
        =======
        
        Feel free to submit issues_ regarding:
        
        - data updates and recommendations
        - enhancement requests and new useful features
        - code bugs
        - data or citation inconsistencies or errors
        
        `Pull requests <pull request_>`_
        ================================
        
        - before stating to work on your pull request please `submit an issue <issues_>`_ first
        - fork the repo on `github <source_>`_
        - clone the project to your own machine
        - commit changes to your own branch
        - push your work back up to your fork
        - submit a `pull request`_ so that your changes can be reviewed
        
        
        *******
        License
        *******
        
        MIT, see `LICENSE <https://github.com/lmmentel/mendeleev/blob/master/LICENSE>`_
        
        
        ******
        Citing
        ******
        
        If you use mendeleev_ in a scientific publication, please consider citing the software as
        
        |    L. M. Mentel, *mendeleev* - A Python resource for properties of chemical elements, ions and isotopes. , 2014-- . Available at: `https://github.com/lmmentel/mendeleev <https://github.com/lmmentel/mendeleev>`_.
        
        
        
        Here's the reference in the `BibLaTeX <https://www.ctan.org/pkg/biblatex?lang=en>`_ format
        
        .. code-block:: latex
        
           @software{mendeleev2014,
              author = {Mentel, Łukasz},
              title = {{mendeleev} -- A Python resource for properties of chemical elements, ions and isotopes},
              url = {https://github.com/lmmentel/mendeleev},
              version = {0.6.0},
              date = {2014--},
          }
        
        or the older `BibTeX <http://www.bibtex.org/>`_ format
        
        .. code-block:: latex
        
           @misc{mendeleev2014,
              auhor = {Mentel, Łukasz},
              title = {mendeleev} -- A Python resource for properties of chemical elements, ions and isotopes, ver. 0.6.0},
              howpublished = {\url{https://github.com/lmmentel/mendeleev}},
              year  = {2014--},
           }
        
        
        *******
        Funding
        *******
        
        This project is supported by the RCN (The Research Council of Norway) project
        number 239193.
        
        
        .. _conda: https://conda.io/docs/intro.html
        .. _issues: https://github.com/lmmentel/mendeleev/issues
        .. _mendeleev: http://mendeleev.readthedocs.org
        .. _pull request: https://github.com/lmmentel/mendeleev/pulls
        .. _source: https://github.com/lmmentel/mendeleev
        
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
