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Warn users about a future breaking change to relax_cell in VASP recipes #2299

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merged 1 commit into from
Jun 25, 2024

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@Andrew-S-Rosen Andrew-S-Rosen commented Jun 23, 2024

Summary of Changes

As noted in #1887, the VASP recipes are the only ones throughout quacc with relax_cell = True by default (namely: relax_job and ase_relax_job). This can lead to unexpected behavior for users that run multiple codes in quacc. To streamline things, eventually we will make relax_cell = False by default. This would be a notable breaking change, so we will not do so for some time. The warning may be perceived as annoying, but it is perhaps worthwhile.

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@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as draft June 23, 2024 23:41
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codecov bot commented Jun 23, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 99.07%. Comparing base (57f859d) to head (43d70fa).
Report is 1 commits behind head on main.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #2299   +/-   ##
=======================================
  Coverage   99.07%   99.07%           
=======================================
  Files          82       82           
  Lines        3445     3450    +5     
=======================================
+ Hits         3413     3418    +5     
  Misses         32       32           

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@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as ready for review June 25, 2024 18:13
@Andrew-S-Rosen Andrew-S-Rosen merged commit d7433fd into main Jun 25, 2024
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@Andrew-S-Rosen Andrew-S-Rosen deleted the dep_warning2 branch June 25, 2024 18:13
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