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Use partial functions in flows to increase user flexibility in setting job attributes (e.g. executor) #1359

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merged 78 commits into from
Dec 18, 2023

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@Andrew-S-Rosen Andrew-S-Rosen commented Dec 13, 2023

Continuation of #1322.

Challenges:

Remaining issue:

Need to be able to parallelize the following code on Dask.

from dask.distributed import Client
from ase.build import bulk
from quacc.recipes.emt.slabs import bulk_to_slabs_flow
from functools import partial

client = Client()

atoms = bulk("Cu")
delayed = bulk_to_slabs_flow(atoms)
result = client.gather(client.compute(delayed))

Hint: To monitor, set "logfile": "".

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codecov bot commented Dec 13, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (9f97088) 98.91% compared to head (98016ef) 98.90%.
Report is 2 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1359      +/-   ##
==========================================
- Coverage   98.91%   98.90%   -0.01%     
==========================================
  Files          76       76              
  Lines        2951     2934      -17     
==========================================
- Hits         2919     2902      -17     
  Misses         32       32              

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@Andrew-S-Rosen Andrew-S-Rosen merged commit 9bcb488 into main Dec 18, 2023
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@Andrew-S-Rosen Andrew-S-Rosen deleted the partial branch December 18, 2023 06:04
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