Additional settings

An additional Dict node can be used by the calculation via the settings input port. The following fields can be used:

• SPINS: A list of initial spins for each atom.

• PARENT_FOLDER_SYMLINK: Whether we use symbolic link to the parent folder that contains <seed>.check.

• LABELS: A list of labels for each atom.

• CMDLINE: Additional parameters to be passed. By default we call <castep_executable> <seed> but some times additional parameters may be useful, e.g when we use wrapping script.

• ADDITIONAL_RETRIEVE_LIST: A list for additional files to be retrieved from remote work directory.

Getting help about calculations

The verdi commandline interface provide a convenient way to inspect the inputs and outputs of a CalcJob. For example, all possible the inputs and outputs nodes can be listed using verdi plugins list aiida.calculations castep.castep. The definition of the exit codes can also be inspected this way.