running.rst

How to run

To run a calculation from the command line, all that is required is

$ koopmans <seed>.json

where <seed>.json is a koopmans input file. The format of the input file is documented :ref:`here <input_file:The input file>`.

Running via python

It is possible to run koopmans workflows from within python, bypassing the need for an input file entirely. To do this, all you need to do is create a SinglepointWorkflow object

wf = SinglepointWorkflow(...)

and then simply call

wf.run()

For details of how to initialize a workflow object, see the :ref:`workflow class documentation <modules:The workflow module>`. After a calculation has finished, you can access the individual calculations e.g.

final_calc = wf.calculations[-1]

and fetch their results e.g.

total_energy = final_calc.results['energy']

Parallelism