rmgpy.cantherm.CanTherm

class rmgpy.cantherm.CanTherm(inputFile=None, outputDirectory=None, verbose=20)

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

Attribute Description
jobList A list of the jobs to execute
inputFile The path of the input file defining the jobs to execute
outputDirectory 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 parseCommandLineArguments() method before running execute().

execute()

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

initializeLog(verbose=20, logFile=None)

Set up a logger for CanTherm to use to print output to stdout. The verbose parameter is an integer specifying the amount of log text seen at the console; the levels correspond to those of the logging module.

loadInputFile(inputFile)

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

logFooter(level=20)

Output a footer to the log.

logHeader(level=20)

Output a header containing identifying information about CanTherm to the log.

parseCommandLineArguments()

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