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[WIP] Added waveder support #187

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@jmmshn jmmshn commented Oct 30, 2022

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.

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codecov bot commented Oct 30, 2022

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%) ⬇️
src/atomate2/vasp/jobs/base.py 97.82% <100.00%> (ø)

... and 1 file with indirect coverage changes

@jmmshn jmmshn marked this pull request as draft November 15, 2022 17:34
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utf commented Mar 5, 2023

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.

"""
try:
return Waveder.from_binary(dir_name / "WAVEDER")
except Exception:
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Could we not catch all exceptions?

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utf commented Feb 15, 2024

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

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