def __init__(self, start_run, end_run, method):
path = method.path(start_run.system())
Run.__init__(self,
path,
identifier=end_run.system().name(),
program=AseInterface(Siesta()),
dependency_runs=(start_run, end_run),
)
self.__start_run = start_run
self.__end_run = end_run
self.__method = method
def __init__(self,
system,
method=Siesta(),
path=DEFAULT,
identifier=DEFAULT,
parameters=DEFAULT,
inputs=tuple(),
):
parameters = system.defaultParameters(parameters)
identifier = parameters.identifier()
self.__parameters=parameters
self.__system = system.fullyUnrelaxed()
self.__method = method
Run.__init__(
self,
path=path,
identifier=identifier,
inputs=inputs,
)
def __init__(self,
system,
method=NickTransiesta(),
path=DEFAULT,
identifier=None,
parameters=DEFAULT,
inputs=tuple(),
):
self.__system = system
self.__method = method
self.__parameters = parameters
inputs = list(inputs)
inputs.extend(self.determineDependencies(system))
Run.__init__(
self,
path=path,
method=method,
identifier=identifier,
inputs=inputs,
)