- added a destroy function deallocating the Calculator environment

pysipfenn/core/pysipfenn.py

@@ -1,5 +1,6 @@
 # General Imports
 import os
+import gc
 
 import natsort
 from pySmartDL import SmartDL
@@ -694,6 +695,17 @@ def writeDescriptorsToCSV(self, descriptor: str, file: str = 'descriptorData.csv
                     f.write(f'{i},{",".join(str(v) for v in dd)}\n')
                     i += 1
 
+    def destroy(self) -> None:
+            """Deallocates all loaded models and clears all data from the Calculator object."""
+            self.loadedModels.clear()
+            self.toRun.clear()
+            self.descriptorData.clear()
+            self.predictions.clear()
+            self.inputFiles.clear()
+            gc.collect()
+            print("Calculator and all loaded models deallocated. All data cleared.")
+            del self
+
 
 def ward2ks2022(ward2017: np.ndarray) -> np.ndarray:
     """Converts a Ward 2017 descriptor to a KS2022 descriptor (which is its subset).