AiiDA provides a workflows engine that is fast and scalable and allow the provenance to be stored. This plugin does not provide any elaborated workflows but rather prepare the building blocks.

The key advantage of AiiDA’s process based design is that the workflows can be nested as well as being extended. Workflows are sub-classes of WorkChain with defined inputs, outputs and logics. They are run by the daemon and their states are persisted and hence un-affected by the shutdowns of the host computer.

This section describes the workflows provided by the plugin package.


As the name suggests, it the base of defining other workflows. This does not stop the class from being useful itself. It run an calculation and try to recover from problems such as SCF convergence issue, insufficient wall-time (during geometry relaxation). It also allows simpler input parameter format and optional dryrun check of the input parameters (not implemented yet).

Normally, the keywords are nested under PARAM and CELL field of the input_parameters node of a calculation. This is a design choice to allow a stable interface for querying. This is relaxed when working with a CastepBaseWorkChain such that a flat dictionary can be used:

{'symmetry_generate': True,
 'fix_all_cell': True,
 'xc_functional': 'pbe',
 cut_off_energy': 600,

A standard Dict with nested fields is created by the workchain and used as the input of CastepCalculation. Restarting from existing calculations can be arranged by defining a continuation_folder input node. There is no need to define continuation or reuse keys as those will be handled automatically.


This workflow is for geometry optimization and will run the base work chain until the structure is fully relaxed, or limit of iterations is reached. The mode of operation can be chosen via the relax_mode key that goes undet relax_options input node. The default operating mode, reuse, is to use the output structure of the finished CastepBaseWorkChain as the input structure and reuse the previous check file. When set to continuation, the next CASTEP will be launch as a continuation of the previous one with same internel parameters. Reusing can be turned off completely by setting the value to structure. 1/


This is a variant of the CasteRelaxWorkChain such that the cell constraints can be turned on and off for each iteration. This is to tackle slow convergence issues when the cell is partially constrained.