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Espresso DOS flows likely crash when using a workflow engine #1787
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Andrew-S-Rosen
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Something isn't working
Espresso
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Feb 29, 2024
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Closing as a duplicate of #1776. |
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Details about the quacc environment
What is the issue?
In
quacc.recipes.espresso.dos.projwfc_flow
andquacc.recipes.espresso.dos_flow
, both perform operations on aFuture
. For instance, see below:quacc/src/quacc/recipes/espresso/dos.py
Lines 199 to 204 in bca1e5a
Here,
pw_copy_files()
does some dictionary based operations on a yet-to-be-resolvedFuture
. That's almost certainly going to cause a problem when executing the workflow with a workflow engine.Ideally, if we implement #1743, we would have caught this.
How can we easily reproduce the issue?
I'll need to come back to this to confirm --- this is just from my reading of the code. CC @tomdemeyere.
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