Define the Dakota input parameters

[awmitch]

A parameters Dict is defined as an input in the function define.

The submission script must give an example of all the input parameters to Dakota.

[awmitch]

see https://aiida.readthedocs.io/projects/aiida-core/en/latest/howto/plugin_codes.html#defining-the-spec

[awmitch]

blocked need #7 for testing

[awmitch]

no further aiida inputs are required beyond input parameters which are specified at the time of job submission. This issue is extended by #3 which will also need to have aiida write available inputs automatically if not manually

[awmitch]

parameters = {
    'environment':{
        'keywords':["tabular_data"],
        'tabular_data_file':"List_param_study.dat",
    },
    'method':{
        'id_method': "method1",
        'keywords':["list_parameter_study"],
        'list_of_points':[0.00734987, 0.008],

    },
    'model':{
        'keywords':["single"],
        'id_model': "model1",
        'interface_pointer': "interface1",
        'variables_pointer': "variables1",
        'responses_pointer': "responses1",
    },
    'variables':{
        'keywords':[],
        'id_variables': "variables1",
        'continuous_design':1,
        'descriptors': "degauss",
    },
    'interface':{
        'keywords':["fork", "file_tag", "file_save"],
        'id_interface': "interface1",
        'analysis_driver': "driver.py",
        'parameters_file': "params.out",
        'results_file': "results.out",
    },
    'responses':{
        'keywords':["no_gradients", "no_hessians"],
        'id_responses': "responses1",
        'response_functions':1,
    },
}

[awmitch]

One additional input definition needed is for the plugin and simulation configuration parameters as pass-through additional inputs.

[awmitch]

Need to write _generate_STUDYdriverdata for creating a driver.py file with the passthrough plugin configuration using the dakota.interfacing python module