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Custodian FULL_OPT fix #42

Merged
merged 1 commit into from
Dec 29, 2021
Merged

Custodian FULL_OPT fix #42

merged 1 commit into from
Dec 29, 2021

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Andrew-S-Rosen
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@Andrew-S-Rosen Andrew-S-Rosen commented Dec 29, 2021

Previously, specifying the FULL_OPT job type for Custodian would never actually run because of a typo (see below). Now fixed.

elif job_type == JobType.METAGGA_OPT:
jobs = VaspJob.metagga_opt_run(split_vasp_cmd, **vasp_job_kwargs)
elif job_type == JobType.METAGGA_OPT:
jobs = VaspJob.full_opt_run(split_vasp_cmd, **vasp_job_kwargs)

Previously, specifying the FULL_OPT job type for Custodian would never actually run
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Codecov Report

Merging #42 (b40ce9b) into main (6ef1188) will not change coverage.
The diff coverage is 0.00%.

@@           Coverage Diff           @@
##             main      #42   +/-   ##
=======================================
  Coverage   69.50%   69.50%           
=======================================
  Files          44       44           
  Lines        3692     3692           
  Branches      560      560           
=======================================
  Hits         2566     2566           
  Misses        981      981           
  Partials      145      145           
Impacted Files Coverage Δ
src/atomate2/vasp/run.py 44.26% <0.00%> (ø)

@utf
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utf commented Dec 29, 2021

Thanks!

@utf utf merged commit 6e1ec6c into materialsproject:main Dec 29, 2021
@Andrew-S-Rosen Andrew-S-Rosen deleted the rosen-custodian branch January 18, 2022 03:11
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3 participants