Closed gpetretto closed 9 months ago
Thanks @gpetretto !
I've no specific request. This looks great.
This looks great! Posted one comment, but I think this is a nice addition.
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: |
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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).