ChemApp for Python’s `friendly` vs `basic` Module

The friendly module differs from the basic module in the following ways, which are discussed further below:

Descriptive naming
Groups of functions
More specific functions
More powerful functions
Sophisticated data types

Descriptive Naming

This aspect is explained in the Introduction chapter of this manual, and it is especially relevant to the friendly module. We use clear names for function groups, and clearly defined abbreviations to create function, parameter and variable names. This makes the code that you write with ChemApp for Python much easier to read and understand than code written with ChemApp, or with the ChemApp for Python’s basic module.

Functions Organised into Groups

The ChemApp API consists of 75 functions that can be used for a variety of tasks related to doing thermochemical calculations. It may be a daunting prospect to get started with this interface.

The friendly module organises functions into groups. Each group contains functions related to a specific aspect of thermochemical calculations. This makes them easier to find, learn, and remember. The groups are listed and explained in the Function Groups section.

More Specific Functions

Many of ChemApp’s tq* functions can be used to accomplish a variety of different tasks. They are very compact, but this can make them more difficult to decipher and use. As an example, the tqsetc function can be used for 21 different things.

The friendly module takes a different approach. Rather than having a small number of functions that can each do many things, we create more functions that each does one specific thing. This makes it easier to learn and understand what a function does and how to use it. It also makes the code you write easier to read.

More Powerful Functions

The friendly module also provides functions that do more work with less coding. For example, to open, read, and close a thermochemical data file with ChemApp requires at least three lines of code. With friendly you can do this with one.

There are also functions in the friendly module that help you to print lists of system components, phases, phases constituents, etc. with a single line of code. With ChemApp this would requires more effort.

Using Sophisticated Data Types

The friendly module uses the sophisticated data types provided by The core Module. This means that you can access objects like system components, phases, and phase constituents, knowing that these objects contain all their relevant information. Here are two examples illustrating the benefits. They both print out the details of a specific system component. The first uses only primitive data types, and the second uses a core module class.

from chemapp.friendly import ThermochemicalSystem as cats

# load a thermochemical data file
cats.load("fec.dat")

# get the configuration details of a system component
index = 0
name = cats.get_name_sc(index)
mm = cats.get_mm_sc(index)

# print the system component configuration
print("================")
print("SYSTEM COMPONENT")
print("================")
print(f"Index:      {index}")
print(f"Name:       {name}")
print(f"Molar mass: {mm}")
print("================")

When executing this code, the output is as follows:

================
SYSTEM COMPONENT
================
Index:      0
Name:       Fe
Molar mass: 55.847
================

Here is the alternative, employing the SystemComponentConfig class. When calling the ThermochemicalSystem.get_config_sc function, a SystemComponentConfig object is returned.

from chemapp.friendly import ThermochemicalSystem as cats

# load a thermochemical data file
cats.load("fec.dat")

# get the configuration of a system component
sc = cats.get_config_sc("Fe")

# print the system component configuration
print(sc)

The output of the second example is:

=========================================================================
System Component Configuration
-------------------------------------------------------------------------
Class:      SystemComponentConfig
Index:      0
Name:       Fe
Molar mass: 55.847
=========================================================================