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.