atomate2
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[WIP] Added waveder support
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.
Codecov Report
Merging #187 (2363631) into main (dd2f332) will decrease coverage by
0.33%
. The diff coverage is25.00%
.
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) |
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.
Hi @jmmshn, what's the status of this PR?