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Store intermediate task docs with ASE optimizers #1891

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Mar 18, 2024
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@Andrew-S-Rosen Andrew-S-Rosen commented Mar 17, 2024

For VASP and cclib-based recipes, when an ASE optimizer is used and store_intermediate_results=True, the schemas for the intermediate steps will be reported in the output. These intermediate summaries are stored under the steps key of the output dictionary.

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codecov bot commented Mar 17, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 99.38%. Comparing base (cf45b82) to head (8d52bdf).

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1891   +/-   ##
=======================================
  Coverage   99.38%   99.38%           
=======================================
  Files          81       81           
  Lines        3227     3235    +8     
=======================================
+ Hits         3207     3215    +8     
  Misses         20       20           

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@Andrew-S-Rosen Andrew-S-Rosen changed the title Store intermediate summaries for VASP and cclib with ASE optimizers Fix code comments Mar 17, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title Fix code comments Fix docstrings Mar 17, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title Fix docstrings Store intermediate task docs with ASE optimizers Mar 17, 2024
@Andrew-S-Rosen Andrew-S-Rosen enabled auto-merge (squash) March 18, 2024 02:59
@Andrew-S-Rosen Andrew-S-Rosen merged commit 09df512 into main Mar 18, 2024
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@Andrew-S-Rosen Andrew-S-Rosen deleted the intermediatetasks branch March 18, 2024 03:08
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