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👌 IMPROVE: "Running workflows" module #356

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mbercx opened this issue Jun 12, 2021 · 1 comment · Fixed by #371
Closed

👌 IMPROVE: "Running workflows" module #356

mbercx opened this issue Jun 12, 2021 · 1 comment · Fixed by #371
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priority/mission-critical Needs to be fixed (before next event) section/running-calculations Sections on running calculations and workflows type/improve Improving already existing content

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@mbercx
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mbercx commented Jun 12, 2021

After a discussion with @ramirezfranciscof and @flavianojs (also see #339 (comment)), we decided that the second hands-on session should focus on running calculations in general, i.e. not just running calculation jobs. This was a very good point raised by @ramirezfranciscof, in that it would be weird to split up the example for running a single calculation and then running a full workflow, with the data section in between.

So, we'll move the PwBandsWorkChain related content from the BIGMAP/ABC/QEschool into a separate module on "Running workflows". This will show the user:

  • How to see what workflows are available (verdi plugin list) and load the work chain
  • How to easily set up a pre-populated builder with the get_builder_from_protocol() method.
  • How to run and monitor a work chain

This makes for a rather small module though. While this is not necessarily a big problem, one option of making this somewhat more interesting is having them import a bunch more structures and loop over them to submit several work chains. It will become clear that you have to start organising your data somewhat in case you do this, and so this naturally guides them to the concept of groups. Just an idea!

@mbercx mbercx added type/improve Improving already existing content section/running-calculations Sections on running calculations and workflows priority/mission-critical Needs to be fixed (before next event) labels Jun 12, 2021
@mbercx
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mbercx commented Jul 10, 2021

Closed by:

#371
#386

@mbercx mbercx closed this as completed Jul 10, 2021
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