arkane.Arkane

class arkane.Arkane(input_file=None, output_directory=None, verbose=20, save_rmg_libraries=True)

The Arkane class represents an instance of Arkane, a tool for computing properties of chemical species and reactions. The attributes are:

Attribute	Description
job_list	A list of the jobs to execute
input_file	The path of the input file defining the jobs to execute
output_directory	The directory in which to write the output files
verbose	The level of detail in the generated logging messages

The output directory defaults to the same directory as the input file if not explicitly specified.

To use this class programmatically, create an instance and set its attributes using either the __init__() method or by directly accessing the attributes, and then invoke the execute() method. You can also populate the attributes from the command line using the parse_command_line_arguments() method before running execute().

execute()

Execute, in order, the jobs found in input file specified by the input_file attribute.

get_libraries()

Get RMG kinetics and thermo libraries

load_input_file(input_file)

Load a set of jobs from the given input_file on disk. Returns the loaded set of jobs as a list.

parse_command_line_arguments()

Parse the command-line arguments being passed to Arkane. This uses the argparse module, which ensures that the command-line arguments are sensible, parses them, and returns them.