search

materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
Other
53 stars 66 forks source link

Add Raman spectral information to vibration documents #907

Closed espottesmith closed 8 months ago

espottesmith commented 10 months ago

Small PR to help me dip my toes back into these icy emmet waters. This adds Raman activities and intensities to the molecule VibrationDoc. No changes to the builders or API should be necessary. In any case, I checked that the vibration builder tests passed locally.

codecov-commenter commented 10 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Comparison is base (bd8fc67) 78.78% compared to head (e4b2b47) 78.78%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #907 +/- ## ======================================= Coverage 78.78% 78.78% ======================================= Files 74 74 Lines 4247 4247 ======================================= Hits 3346 3346 Misses 901 901 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.

espottesmith commented 8 months ago

Closed this because these changes (and more) are covered by a new PR #926