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bug fix for linear strain passing in qha #1061

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merged 12 commits into from
Nov 22, 2024
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@JaGeo JaGeo commented Nov 21, 2024

Summary

Closes #1058

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codecov bot commented Nov 21, 2024

Codecov Report

Attention: Patch coverage is 83.33333% with 6 lines in your changes missing coverage. Please review.

Project coverage is 67.26%. Comparing base (42bc7b8) to head (a87f0ef).
Report is 18 commits behind head on main.

Files with missing lines Patch % Lines
src/atomate2/common/utils.py 75.00% 4 Missing ⚠️
src/atomate2/common/flows/qha.py 91.66% 0 Missing and 1 partial ⚠️
src/atomate2/common/jobs/qha.py 83.33% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##            main    #1061       +/-   ##
==========================================
+ Coverage   4.32%   67.26%   +62.93%     
==========================================
  Files        178      187        +9     
  Lines      12911    13629      +718     
  Branches    1278     1369       +91     
==========================================
+ Hits         559     9168     +8609     
+ Misses     12321     3949     -8372     
- Partials      31      512      +481     
Files with missing lines Coverage Δ
src/atomate2/common/flows/phonons.py 75.86% <ø> (+75.86%) ⬆️
src/atomate2/common/jobs/phonons.py 73.07% <100.00%> (+73.07%) ⬆️
src/atomate2/forcefields/flows/qha.py 95.65% <ø> (+95.65%) ⬆️
src/atomate2/vasp/flows/qha.py 96.00% <ø> (+96.00%) ⬆️
src/atomate2/common/flows/qha.py 76.66% <91.66%> (+76.66%) ⬆️
src/atomate2/common/jobs/qha.py 85.18% <83.33%> (+85.18%) ⬆️
src/atomate2/common/utils.py 78.08% <75.00%> (+78.08%) ⬆️

... and 148 files with indirect coverage changes

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JaGeo commented Nov 22, 2024

@utf Merging this now to get the qha workflow to work without bug.

@JaGeo JaGeo enabled auto-merge (squash) November 22, 2024 04:32
@JaGeo JaGeo merged commit 3d55b2b into materialsproject:main Nov 22, 2024
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hrushikesh-s pushed a commit to leslie-zheng/atomate2 that referenced this pull request Dec 10, 2024
* bug fix for linear strain qha maker

* refactor to only rely on one method to generate supercells

* fix tests

* add test

* add test 2

* fix type annotation

* fix type annotation

* fix docs

* fix docs

* add test for supercell

* fix supercell tests

* fix supercell tests
@utf utf added the fix Bug fix PR label Jan 31, 2025
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BUG: bug in qha workflow
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