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Signed-off-by: Christian Selzer <s6chselz@uni-bonn.de>
Signed-off-by: Christian Selzer <s6chselz@uni-bonn.de>
Signed-off-by: Christian Selzer <s6chselz@uni-bonn.de>
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| from .field import * | ||
| from .list import InteractionList, InteractionListCache | ||
| from .solvation import * | ||
| from .spin import * |
| @overload | ||
| def get_interaction( | ||
| self, name: Literal["SpinPolarization"] | ||
| ) -> SpinPolarization: ... |
| ) -> SpinPolarization: ... | ||
|
|
||
| @overload | ||
| def get_interaction(self, name: str) -> Interaction: ... |
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #276 +/- ##
==========================================
+ Coverage 88.38% 88.54% +0.16%
==========================================
Files 215 220 +5
Lines 10784 11101 +317
Branches 1241 1265 +24
==========================================
+ Hits 9531 9829 +298
- Misses 902 917 +15
- Partials 351 355 +4 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
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Signed-off-by: Christian Selzer <s6chselz@uni-bonn.de>
Signed-off-by: Christian Selzer <s6chselz@uni-bonn.de>
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With this PR I try a new approach for the implementation of the spin polarization. 😅
Ref values were taken from tblite 0.7.0.
I also added an example which showcases the ease of use of the spin pol interaction.