search

materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
Other
52 stars 64 forks source link

Improve trajectory handling for MD #886

Closed gpetretto closed 9 months ago

gpetretto commented 9 months ago

Following what discussed in #872, I have tried to implement an additional option for store_trajectory and to add the temperature parsed from the OSZICAR.

For the temperature, the code will attempt to parse it if store_trajectory is not False, but there are different ways of doing this. For example the temperature could have been stored in a different location in the model, or its parsing could have been activated by a new option. I preferred to keep it as minimal as possible and see if there are specific requests for emmet or atomate2 compatibility (@utf and @mjwen).

mjwen commented 9 months ago

Thanks @gpetretto !

I've no specific request. This looks great.

munrojm commented 9 months ago

This looks great! Posted one comment, but I think this is a nice addition.

codecov-commenter commented 9 months ago

Codecov Report

Attention: 15 lines in your changes are missing coverage. Please review.

Comparison is base (1264493) 78.91% compared to head (79dd028) 91.20%. Report is 56 commits behind head on main.

Files Patch % Lines
emmet-core/emmet/core/vasp/calculation.py 48.14% 14 Missing :warning:
emmet-core/emmet/core/tasks.py 50.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #886 +/- ## =========================================== + Coverage 78.91% 91.20% +12.29% =========================================== Files 75 138 +63 Lines 4217 12797 +8580 =========================================== + Hits 3328 11672 +8344 - Misses 889 1125 +236 ```

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