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