chempy 0.5.1

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

  • Solver for equilibria (including multiphase systems)
  • Numerical integration routines for chemical kinetics (ODE solver front-end)
  • 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

Accessing the software

To load the module:

$ module load apps/chempy/0.5.1-python-2.7.11

chempy is a Python package. It needs to be imported into your Python script to be used:

import chempy

<chempy commands>

Accessing Previous Versions

Wherever possible, previous versions of this application will be retained for continuity, especially for research projects that require a consistent version of the software throughout the project. Such versions, however, may be unsupported by IT Services or the applications vendor, and may be withdrawn at short or no notice if they can no longer run on the cluster - for example, essential operating system upgrades may be incompatible with old versions.

At present there are no previous versions of this application on the BlueBEAR service.

Known Problems & Limitations

None.

Other Information

The Support Level for this application is An.

Visit the chempy documentation for more information on this application.

 

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