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Support dev version of ASE

Open Andrew-S-Rosen opened this issue 1 year ago • 1 comments

Andrew-S-Rosen avatar Aug 04 '24 22:08 Andrew-S-Rosen

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 :warning:
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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codecov[bot] avatar Aug 04 '24 22:08 codecov[bot]

@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.

Andrew-S-Rosen avatar Dec 23 '24 03:12 Andrew-S-Rosen

@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

tomdemeyere avatar Dec 23 '24 16:12 tomdemeyere

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 avatar Dec 30 '24 06:12 Andrew-S-Rosen