Iteration numbers of repeated VASP runs in relax.convergence_max_iterations

[atztogo]

Is there a way to know iteration numbers of repeated VASP runs in relax.convergence_max_iterations from the node of RelaxWorkChain? The calculations are launched in series, so it is possible to order them by ctime. The iteration number is also found in report. But if the number is explicitly recorded somewhere easily accessible, for example, in description, it is helpful.

[zhubonan]

I don't think we have it recorded. Storing internal states of the workchain on a different node seems to be an overkill I think.

It is still possible to record this information by setting the call link to the sub workchain and include the iteration number there.
For example, in my alternative implementation of the relaxation workchain:

https://github.com/aiida-vasp/bonan-user-addons/blob/a9dfa2cf35392ecf205eb304ca2913a774774bd2/aiida_user_addons/vworkflows/relax.py#L309-L311

        # Label the calculation and links by iteration number
        inputs.metadata.label += ' ITER {:02d}'.format(self.ctx.iteration)
        inputs.metadata.call_link_label = 'relax_{:02d}'.format(self.ctx.iteration)

Then you can do somthing like

node.get_outgoing(link_label_filter="relax_%").all()

to get the iteration numbers and the nodes.

[atztogo]

Thanks @zhubonan, call_link_label looks good where to write it. Restart workchain does the same,

https://github.com/aiidateam/aiida-core/blob/96a4a6b632306bed3d96bb4596536ce9b06c3364/aiida/engine/processes/workchains/restart.py#L180