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Espresso DOS flows likely crash when using a workflow engine #1787

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Andrew-S-Rosen opened this issue Feb 29, 2024 · 1 comment
Closed

Espresso DOS flows likely crash when using a workflow engine #1787

Andrew-S-Rosen opened this issue Feb 29, 2024 · 1 comment
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bug Something isn't working Espresso

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@Andrew-S-Rosen
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Andrew-S-Rosen commented Feb 29, 2024

Details about the quacc environment

  • quacc version: 0.6.7
  • Python version: 3.9+

What is the issue?

In quacc.recipes.espresso.dos.projwfc_flow and quacc.recipes.espresso.dos_flow, both perform operations on a Future. For instance, see below:

static_results = static_job_(atoms)
file_to_copy = pw_copy_files(
job_params["static_job"].get("input_data"),
static_results["dir_name"],
include_wfc=False,
)

Here, pw_copy_files() does some dictionary based operations on a yet-to-be-resolved Future. 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.

@Andrew-S-Rosen
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Closing as a duplicate of #1776.

@Andrew-S-Rosen Andrew-S-Rosen closed this as not planned Won't fix, can't repro, duplicate, stale Mar 25, 2024
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