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Bump ase from 3.23.0 to 3.24.0 #2384

Merged
merged 37 commits into from
Dec 30, 2024
Merged

Bump ase from 3.23.0 to 3.24.0 #2384

merged 37 commits into from
Dec 30, 2024

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Andrew-S-Rosen
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@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as draft August 4, 2024 22:08
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codecov bot commented Aug 4, 2024

Codecov Report

Attention: Patch coverage is 60.00000% with 2 lines in your changes missing coverage. Please review.

Project coverage is 97.36%. Comparing base (2970a58) to head (2a7a994).
Report is 5 commits behind head on main.

Files with missing lines Patch % Lines
src/quacc/calculators/vasp/vasp.py 60.00% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2384      +/-   ##
==========================================
+ Coverage   97.33%   97.36%   +0.02%     
==========================================
  Files          85       85              
  Lines        3566     3566              
==========================================
+ Hits         3471     3472       +1     
+ Misses         95       94       -1     

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@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as ready for review August 8, 2024 21:00
@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as draft August 8, 2024 21:00
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@tomdemeyere: FYI that something seems broken with the Espresso output reader and the dev version of ASE as noted here. I'm not quite sure what yet. But just keeping you in the loop.

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tomdemeyere commented Dec 23, 2024

@Andrew-S-Rosen

This is ASE related. A recent PR (https://gitlab.com/ase/ase/-/merge_requests/3527) changed how the reader is supposed to read lattice parameters (alat specifically), now a None is moving around, until this line complains.

I will think on how to fix it

@Andrew-S-Rosen Andrew-S-Rosen changed the title Support dev version of ASE Bump ase from 3.23.0 to 3.24.0 Dec 30, 2024
@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as ready for review December 30, 2024 05:55
@Andrew-S-Rosen Andrew-S-Rosen enabled auto-merge (squash) December 30, 2024 06:11
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Turning the one failing test to skip since it's an upstream ASE issue and I need to support ASE 3.24.0 more broadly.

@Andrew-S-Rosen Andrew-S-Rosen merged commit f282c64 into main Dec 30, 2024
20 of 21 checks passed
@Andrew-S-Rosen Andrew-S-Rosen deleted the asedev branch December 30, 2024 06:20
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2 participants