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[WIP] Added waveder support

Open jmmshn opened this issue 2 years ago • 3 comments

Added support to store Wavder objects in pymatgen

The Wavder object is helpful for a host of optical analysis functions so I'm trying to figure out how to store it properly. I'm of the opinion that by default people will not want to use it for general optical workflows but will like to have it for special cases.

@utf Do you have any opinion on how test files should be added? These files are quite large so I was thinking about spoofing something in the current optics test folders.

jmmshn avatar Oct 30 '22 06:10 jmmshn

Codecov Report

Merging #187 (2363631) into main (dd2f332) will decrease coverage by 0.33%. The diff coverage is 25.00%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #187      +/-   ##
==========================================
- Coverage   76.90%   76.57%   -0.33%     
==========================================
  Files          62       62              
  Lines        5317     5328      +11     
  Branches      755      757       +2     
==========================================
- Hits         4089     4080       -9     
- Misses       1020     1040      +20     
  Partials      208      208              
Impacted Files Coverage Δ
src/atomate2/vasp/schemas/calculation.py 86.94% <18.18%> (-2.50%) :arrow_down:
src/atomate2/vasp/jobs/base.py 97.82% <100.00%> (ø)

... and 1 file with indirect coverage changes

codecov[bot] avatar Oct 30 '22 06:10 codecov[bot]

Hi Jimmy, sorry I didn't get back to you about this PR. I think spoofing something very small in the optics directory would be great.

utf avatar Mar 05 '23 13:03 utf

Hi @jmmshn, what's the status of this PR?

utf avatar Feb 15 '24 13:02 utf