I am currently facing cases where we have already calculated the lithiated phases and then, we chose few to calculate OCV on. Although AiiDA caching can be handy in not running the same calculation twice, it might not be enabled all the time. Therefore, it would be nice to have the workchain improved to handle these cases.
solution
We defined an input which would be specific to VaspOcvWorkChain as relaxed_discharged_structure. If it exists in the inputs, workchain would skip run_discharged.
context
I am currently facing cases where we have already calculated the lithiated phases and then, we chose few to calculate OCV on. Although
AiiDAcaching can be handy in not running the same calculation twice, it might not be enabled all the time. Therefore, it would be nice to have the workchain improved to handle these cases.solution
We defined an input which would be specific to
VaspOcvWorkChainasrelaxed_discharged_structure. If it exists in the inputs, workchain would skiprun_discharged.