ezpzbz / aiida-catmat

Collection of AiiDA WorkChains Developed in CATMAT project
MIT License
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[Feature] Adding more workchains #24

Open ezpzbz opened 4 years ago

ezpzbz commented 4 years ago

Now that VaspMultiStageWorkChain has reached to production run with good features in error handling, it's time to have higher level workchains that act as a wrapper and does the desired job. To do so, we basically use the resulting workchains as wrapper that prepares and submits VaspMultiStageWorkChain with specific purpose. We can expose inputs and outputs and does the logic within the spec.outline. Currently, I have the followings in mind: