python 化学_chempy-ChemPy是一个Python包，用于解决化学问题。-Bjoern I. Dahlgren About ChemPy Documentation Installati...

作者:Bjoern I. Dahlgren

### 作者邮箱:bjodah@gmail.com

### 首页:https://github.com/bjodah/chempy

### 文档:https://pythonhosted.org/chempy/

### 下载链接

ChemPy

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.. contents::

About ChemPy

ChemPy is a Python _ package useful for chemistry (mainly physical/inorganic/analytical chemistry). Currently it includes:

Numerical integration routines for chemical kinetics (ODE solver front-end)

Integrated rate expressions (and convenience fitting routines)

Solver for equilibria (including multiphase systems)

Relations in physical chemistry:

Debye-Hückel expressions

Arrhenius & Eyring equation

Einstein-Smoluchowski equation

Properties (pure python implementations from the literature)

water density as function of temperature

water permittivity as function of temperature and pressure

water diffusivity as function of temperature

water viscosity as function of temperature

sulfuric acid density as function of temperature & weight fraction H₂SO₄

More to come... (and contributions are most welcome!)

Documentation

The easiest way to get started is to have a look at the examples in this README, and also the jupyter notebooks. In addition there is auto-generated API documentation for the latest stable release here (and here are _ the API docs for the development version).

.. _notebooks: http://hera.physchem.kth.se/~chempy/branches/master/examples

Installation

Simplest way to install ChemPy and its (optional) dependencies is to use the conda package manager _::

$ conda install -c bjodah chempy pytest $ pytest -rs -W ignore::chempy.ChemPyDeprecationWarning --pyargs chempy

currently conda packages are only provided for Linux. On Windows and OS X you will need to use pip instead::

$ python3 -m pip install chempy pytest $ python3 -m pytest -rs -W ignore::chempy.ChemPyDeprecationWarning --pyargs chempy

there will a few tests which will be skipped due to some missing optional backends in addition to those in SciPy (used for solving systems of non-linear equations and ordinary differential equations).

If you are still using Python 2 you can use the long-term-support 0.6.x branch of ChemPy which will continue to receive bugfixes::

$ python2 -m pip install "chempy<0.7"

Optional dependencies ~~~~~~~~~~~~~~~~~~~~~ If you used conda to install ChemPy you can skip this section.