5. Running CanTherm

To execute a CanTherm job, invoke the command

$ python cantherm.py INPUTFILE

The absolute or relative paths to the cantherm.py file as well as to the input file must be given.

The job will run and the results will be saved to output.py in the same directory as the input file. If you wish to save the output elsewhere, use the -o/--output option, e.g.

$ python cantherm.py INPUTFILE -o OUTPUTFILE

5.1. Drawing Potential Energy Surface

CanTherm contains functionality for automatically generating an image of the potential energy surface for a reaction network. This is done automatically and outputted in pdf format to a file called network.pdf.

5.2. Log Verbosity

You can manipulate the amount of information logged to the console window using the -q/--quiet flag (for quiet mode) or the -v/--verbose flag (for verbose mode). The former causes the amount of logging information shown to decrease; the latter causes it to increase.

5.3. Help

To view help information and all available options, use the -h/--help flag, e.g.

$ python cantherm.py -h