ChemApp provides the powerful calculation capabilities of FactSage in the form of a programmer’s library. ChemApp for Python interfaces this programmer library with Python. Additionally, it contains a set of pythonesque objects and approaches to quickly prototype and implement thermodynamic applications. It opens the dynamic playground of Python and the powerful free tools that come with Python.
The package is conceptualized into a basic and a friendly layer. The basic layer closely resembles the C interface of ChemApp and should enable most developers knowledgeable about it to jump right into calculations. The friendly module takes the approach of giving a object oriented, convenient way of interacting with calculations with also providing typically multi-command steps of ChemApp calculations into single, user-friendly and readable routine calls.
You can have a look at two example Jupyter Notebooks that show the basic module and the elevated functionality of the friendly module in use:
- (basic module) Calculation of the maximum adiabatic flame temperature of Methane
- (friendly module) Phase transitions in Pb-Sn
ChemApp for Python is available as a free of charge ‘light’ version that is limited to small systems and open databases to get to know the functionality.
How to get ChemApp for Python
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