FromGroupSubmissionController: enable multiple submissions per parent node#21
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t-reents wants to merge 2 commits intoaiidateam:mainfrom
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FromGroupSubmissionController: enable multiple submissions per parent node#21t-reents wants to merge 2 commits intoaiidateam:mainfrom
FromGroupSubmissionController: enable multiple submissions per parent node#21t-reents wants to merge 2 commits intoaiidateam:mainfrom
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Currently, one needs to specify the `unique_extras` to uniquely identify the parent nodes in the `parent_group`. This logic can cause some limitations, e.g. in the context of convergence studies. In such scenarios, one wants to submit several calculations (with different parameters) for a certain parent node. Here, the concept of `dynamic_extra`s is introduced. These extras are not used to identify a parent node but rather to identify a certain result, e.g. a `WorkChain` with certain parameters. Moreover, the `uuid` is used as the attribute that defines a parent node in the `FromGroupSubmissionController`. The `unique_extra_kyes` can still be used to take advantage of passing the extras between the parent node and the result node, but they become optional in this version.
mbercx
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Hi @mbercx!
I saw #15 and I was also thinking about that issue while using the submission controllers. As I think that this feature would be very useful, I started to draft a possible solution so that we have something to discuss and a starting point (I just realized that my ideas are quite similar to what you mentioned in #5 back then).
The main idea was to introduce so-called
dynamic_extras. These extras are only used to define the processes that should be submitted, in addition to theunique_extra_keys. Therefore, these keys are also excluded when querying for parent nodes. As an example, one could setdynamic_extra = {'ecutrho': 400, 'ecutwfc': 100}in a convergence study. I've already tested the logic and it seems to work.One point that needs to be discussed is the logic to identify the parent nodes. I decided to only use the
uuidto identify the parent nodes, as it's unique per definition. Personally, I found it a bit cumbersome to always take care of setting the extras to identify the nodes in theparent_group. From my perspective, one takes care of this by collecting certain nodes in a group.However, also mentioned in #5, the extras are passed in subsequent runs, which is a nice feature. Therefore, I still kept the
unique_extra_keysas an optional argument, so that the user can specify extras that are passed. If we keep this logic, one can think of changing the name ofunique_extra_keys, as they are not used to uniquely identify the parent nodes.Of course, we can also make the
uuidthe defaultunique_extra_keysto identify the parent nodes and in case the user provides explicitunique_extra_keys, these are used. Again, personally, I don't really see a reason why not always using theuuid(as the advantages of the extras are still preserved in this version). But please convince me of the opposite 😄As always, I'm more than happy to discuss this.
Doc-strings will be updated once we agreed on a final logic.