Metadata-Version: 1.1
Name: chempy
Version: 0.3.5
Summary: ChemPy is a Python package which aims to be useful in solving chemistry
Home-page: https://github.com/bjodah/chempy
Author: Björn Dahlgren
Author-email: bjodah@DELETEMEgmail.com
License: BSD
Description: ChemPy
        ======
        
        .. image:: http://hera.physchem.kth.se:9090/api/badges/bjodah/chempy/status.svg
           :target: http://hera.physchem.kth.se:9090/bjodah/chempy
           :alt: Build status
        .. image:: https://img.shields.io/pypi/v/chempy.svg
           :target: https://pypi.python.org/pypi/chempy
           :alt: PyPI version
        .. image:: https://img.shields.io/badge/python-2.7,3.4,3.5-blue.svg
           :target: https://www.python.org/
           :alt: Python version
        .. image:: https://img.shields.io/pypi/l/chempy.svg
           :target: https://github.com/bjodah/chempy/blob/master/LICENSE
           :alt: License
        .. image:: http://img.shields.io/badge/benchmarked%20by-asv-green.svg?style=flat
           :target: http://hera.physchem.kth.se/~chempy/benchmarks
           :alt: airspeedvelocity
        .. image:: http://hera.physchem.kth.se/~chempy/branches/master/htmlcov/coverage.svg
           :target: http://hera.physchem.kth.se/~chempy/branches/master/htmlcov
           :alt: coverage
        
        `ChemPy <https://github.com/bjodah/chempy>`_ is a `Python <https://www.python.org>`_ package useful for
        chemistry (mainly phyiscal/inorganic/analytical chemistry). Currently it includes:
        
        - Solver for equilibria (including multiphase systems)
        - Numerical integration routines for chemical kinetics (ODE solver frontend)
        - Integrated rate expressions (and convenience fitting routines)
        - Relations in Physical chemistry
        
          - Debye-Hückel expressions
          - Arrhenius equation
          - Einstein-Smoluchowski equation
        
        - Properties
        
          - water density as function of temperature
          - water permittivity as function of temperature and pressure
          - water diffusivity as function of temperature
          - sulfuric acid density as function of temperature & weight fraction H₂SO₄
        
        
        Documentation
        -------------
        Autogenerated API documentation for latest stable release is found here:
        `<https://pythonhosted.org/chempy>`_
        (and development docs for the current master branch are found here:
        `<http://hera.physchem.kth.se/~chempy/branches/master/html>`_).
        
        Installation
        ------------
        Simplest way to install chempy is to use the
        `Conda package manager <http://conda.pydata.org/docs/>`_:
        
        ::
        
           $ conda install -c bjodah chempy pytest
        
        alternatively you may also use `pip`:
        
        ::
        
           $ python -m pip install --user chempy
        
        (you can skip the ``--user`` flag if you have got root permissions), to run the
        tests you need ``pytest`` too:
        
        ::
        
           $ python -m pip install --user --upgrade pytest
           $ python -m pytest --pyargs chempy
        
        
        Examples
        --------
        See `examples/ <https://github.com/bjodah/chempy/tree/master/examples>`_, and rendered jupyter notebooks here:
        `<http://hera.physchem.kth.se/~chempy/branches/master/examples>`_. You may also browse the documentation for
        more examples. Here are a few code snippets:
        
        Parsing formulae
        ~~~~~~~~~~~~~~~~
        .. code:: python
        
           >>> from chempy import Substance
           >>> Substance.from_formula('Fe(CN)6-3').composition == {0: -3, 26: 1, 6: 6, 7: 6}
           True
        
        
        as you see, the atomic numbers (and 0 for charge) is used as keys and the count of each kind
        became respective value.
        
        Chemical equilibria
        ~~~~~~~~~~~~~~~~~~~
        .. code:: python
        
           >>> from chempy import Equilibrium
           >>> from chempy.chemistry import Species
           >>> water_autop = Equilibrium({'H2O': 1}, {'H+': 1, 'OH-': 1}, 10**-14)
           >>> ammonia_prot = Equilibrium({'NH4+': 1}, {'NH3': 1, 'H+': 1}, 10**-9.24)
           >>> from chempy.equilibria import EqSystem
           >>> substances = map(Species.from_formula, 'H2O OH- H+ NH3 NH4+'.split())
           >>> eqsys = EqSystem([water_autop, ammonia_prot], substances)
           >>> print('\n'.join(map(str, eqsys.rxns)))
           H2O = H+ + OH-; 1e-14
           NH4+ = H+ + NH3; 5.75e-10
           >>> from collections import defaultdict
           >>> init_conc = defaultdict(float, {'H2O': 1, 'NH3': 0.1})
           >>> x, sol, sane = eqsys.root(init_conc)
           >>> assert sol['success'] and sane
           >>> print(', '.join('%.2g' % v for v in x))
           1, 0.0013, 7.6e-12, 0.099, 0.0013
        
        Please note that the API of the ``chempy.equilibria`` module is not finalized at
        the moment.
        
        
        License
        -------
        The source code is Open Source and is released under the very permissive
        `"simplified (2-clause) BSD license" <https://opensource.org/licenses/BSD-2-Clause>`_.
        See `LICENSE <LICENSE>`_ for further details.
        
        Contributors are welcome to suggest improvements at https://github.com/bjodah/chempy
        
        Author
        ------
        Björn Dahlgren, contact:
         - gmail adress: bjodah
         - kth.se adress: bda
        
Keywords: chemistry,water properties,physical chemistry
Platform: UNKNOWN
Classifier: Development Status :: 3 - Alpha
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Topic :: Scientific/Engineering
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
