The automated handling of submitted calculations is identical regardless of whether the user chooses to use the command-line or interactive interfaces. Digichem automatically partitions calculation data into a hierarchy of files and folders (Figure ). At the top of the hierarchy, each molecule is selfcontained to its own directory. Within this, each individual calculation is stored in a separate subdirectory, which is named after the calculation in question. Digichem ensures that no two calculations can be performed in the same sub-directory, even if the same calculation is submitted multiple times.