Package Contents
The package contains the following modules:
coremoduleThe
coremodule contains Python classes for entities like phases, phase constituents, thermochemical systems and calculation results. These classes can be used to create objects that make it easy and flexible to do computational thermochemistry work. We demonstrate this with examples.basicmoduleThis module provides access to ChemApp through the original, very compact
tq*application programmer’s interface (API).friendlymoduleThis module allows you to work with ChemApp through a more verbose, and more friendly API that is easier to read and remember. This API is also more power, in that you can get more done with fewer lines of code.
densitymoduleThe new
densitymodule provides access to the density estimation functionality of ChemApp. It allows you to estimate the density of phases for given temperature and pressure conditions. There usually is no need to use this module directly, as the functionality is also available through higher-level methods in thefriendlymodule.Examples
The distribution package contains a set of examples that demonstrate how to use the different parts of ChemApp for Python, step by step.