examples/longbow_gromacs/launch.py
def launch(option):
    '''Set the gromacs input data using the supplied input options, run
    gromacs and extract and return the required outputs.'''

    from melody.inputs import create_input
    _ = create_input(option, template_name="input.mdp")

    # save the input file in the appropriate place and launch gromacs using
    # longbow ...

    # determine if the run was successful
    success = True

    results = None
    if success:
        # extract the required outputs
        results = {"rate": {"value": 35, "units": "ns/day"}, }

    return success, results
def launch(option):
    '''Set the gromacs input data using the supplied input options, run
    gromacs and extract and return the required outputs.'''

    from melody.inputs import create_input
    _ = create_input(option, template_name="input.mdp")

    # save the input file in the appropriate place and launch gromacs using
    # longbow ...

    # determine if the run was successful
    success = True

    results = None
    if success:
        # extract the required outputs
        results = {"rate": {"value": 35, "units": "ns/day"}, }

    return success, results
Set the gromacs input data using the supplied input options, run
    gromacs and extract and return the required outputs.