Workflows#
Note
See this tutorial for a quick tour on how to use workflows in aiida-vasp.
There are several workflows bundled with aiida-vasp. They can be referred using the entry point started with vasp.
For example, the following code load the standard VaspWorkChain in a shell launched by using the command verdi shell:
from aiida.plugins import WorkflowFactory # This can be omitted as it is imported by default with verdi shell
vasp_wc = WorkflowFactory('vasp.v2.vasp')
Note
As the continued development of aiida-vasp takes place, the list of workflows may change. The latest workflows stack
are named with the v2 prefix as they are not compatible with the previous stack.
They will become the default in the next major release of aiida-vasp, after which one can omit the v2 prefix.
The VaspWorkChain is the main workchain that performs a VASP calculation from start to finish.
One can view it as a improved version of of the VaspCalculation as it takes care input generation and validation.
It also includes several error handling mechanisms to ensure that the calculation is successful and that the output is valid.
For example, if a geometry optimization run fails to converge due to insufficient wall time requested, the workchain will resubmit a new calculation starting from the last geometry.
The main objective is to ensure the completion of the calculation with the parameters originally specified.
VaspWorkChain will not change any parameters that may render the calculated energies incompatible, such as the energy cut off or the k-point grid. However, it may change the electronic solver,
the geometry optimisation algorithm or of the step size.
The VaspWorkChain is designed to be general-purpose so it should support any types of VASP calculations.
If it gives false-positive assertion of errors, please report them as issues on the aiida-vasp issue tracker.
You can also try to turn off the process handler that raises the error.