5. Running Arkane

To execute an Arkane job, invoke the command

$ python Arkane.py INPUTFILE

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

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

$ python Arkane.py INPUTFILE -o OUTPUTFILE

5.1. Drawing Potential Energy Surface

Arkane 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), the -v/--verbose flag (for verbose mode), or the -d/--debug flag (for debug mode). The former causes the amount of logging information shown to decrease; the latter two cause it to increase.

5.3. Suppressing plot creation

Arkane by default will generate many plot files and the previous files will be overwritten on subsequent runs. By adding the -p/--no-plot flag, Arkane will not generate any plots, reducing file size of output and increasing the calculation speed.

5.4. Help

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

$ python Arkane.py -h