Updates to viscosity

zincware · Oct 13, 2023 · c03901e · c03901e
1 parent 46c7a14
commit c03901e
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/mdsuite/calculators/green_kubo_viscosity.py b/mdsuite/calculators/green_kubo_viscosity.py
@@ -217,8 +217,8 @@ def _post_operation_processes(self):
         result = self.prefactor * np.array(self.sigma)
 
         data = {
-            "viscosity": result[0],
-            "uncertainty": result[1],
+            "viscosity": result[0][0],
+            "uncertainty": result[1][0],
             "time": self.time.tolist(),
             "acf": self.jacf.numpy().tolist(),
         }

diff --git a/mdsuite/database/data_manager.py b/mdsuite/database/data_manager.py
@@ -115,7 +115,7 @@ def __init__(
         self.correlation_time = correlation_time
         self.atom_selection = atom_selection
 
-    def batch_generator(  # noqa: C901
+    def batch_generator(
         self,
         dictionary: bool = False,
         system: bool = False,

diff --git a/mdsuite/utils/config.py b/mdsuite/utils/config.py
@@ -44,7 +44,7 @@ class Config:
 
     jupyter: bool = False
     bokeh_sizing_mode: str = "stretch_both"
-    memory_fraction: float = 0.5
+    memory_fraction: float = 0.8
 
 
 config = Config()