feat(parallel): add Dask frame execution and SLURM support

Author: harryswift01

CodeEntropy/config/runtime.py

@@ -33,7 +33,7 @@
 from rich.text import Text
 
 from CodeEntropy.config.argparse import ConfigResolver
-from CodeEntropy.core.dusk_clusters import HPCDaskManager
+from CodeEntropy.core.dask_clusters import HPCDaskManager
 from CodeEntropy.core.logging import LoggingConfig
 from CodeEntropy.entropy.workflow import EntropyWorkflow
 from CodeEntropy.levels.dihedrals import ConformationStateBuilder

CodeEntropy/core/dusk_clusters.py CodeEntropy/core/dask_clusters.pyCodeEntropy/core/dusk_clusters.py renamed to CodeEntropy/core/dask_clusters.py

@@ -145,7 +145,7 @@ def submit_master(self) -> None:
             if idx < len(cli) and str(cli[idx]).lower() in {"true", "false"}:
                 cli.pop(idx)
 
-        script_name = "WE-master-submit.sh"
+        script_name = "CodeEntropy-master-submit.sh"
 
         with open(script_name, "w", encoding="utf-8") as f:
             f.write("#!/bin/bash --login\n\n")

CodeEntropy/entropy/workflow.py

@@ -22,7 +22,7 @@
 
 import pandas as pd
 
-from CodeEntropy.core.dusk_clusters import HPCDaskManager
+from CodeEntropy.core.dask_clusters import HPCDaskManager
 from CodeEntropy.core.logging import LoggingConfig
 from CodeEntropy.entropy.graph import EntropyGraph
 from CodeEntropy.entropy.water import WaterEntropy