def refresh(autoreload=True): """ If you have new data or more data (i.e. more XTC files or longer trajectories) you must run refresh in order to add those files to the tables of contents. """ from base.workspace import Workspace workspace = unpacker(conf_paths)['workspace_spot'] work = Workspace(workspace,autoreload=autoreload) work.bootstrap() work.save()
def compute(calculation_name=None,autoreload=True): """ Open the workspace, parse a YAML script with instructions, save, and exit. Note that we may specify a particular calculation if there are many pending calculations. """ from base.workspace import Workspace workspace = unpacker(conf_paths)['workspace_spot'] work = Workspace(workspace,autoreload=autoreload) work.action(calculation_name=calculation_name) work.save()
