Generalized database connection in Batch jobs

Author: RaphaelRobidas

calcus/settings.py

@@ -226,7 +226,7 @@
     }
 }
 
-if not IS_TEST:
+if not IS_TEST and IS_CLOUD:
     DATABASES["default"]["OPTIONS"] = {"sslmode": "require"}
 
 # In Cloud mode, we need to constantly query the database to check if the

frontend/cloud_job.py

@@ -120,6 +120,7 @@ def create_container_job(calc, nproc, timeout):
             "POSTGRES_HOST": os.environ.get(
                 "COMPUTE_POSTGRES_HOST", settings.POSTGRES_HOST
             ),
+            "POSTGRES_PORT": settings.POSTGRES_PORT,
             "CALCUS_COMPUTE": "True",
             "CALCUS_CLOUD": "True",
             "NUM_CPU": str(nproc),

frontend/tasks.py

@@ -3239,7 +3239,7 @@ def parse_orca_charges(calc, s):
     if len(xyz) < 2:  # Monoatomic
         return
 
-    parse_default_orca_charges(calc, s)
+    # parse_default_orca_charges(calc, s)
 
     if calc.parameters.specifications.lower().replace("_", "").find("hirshfeld") != -1:
         parse_hirshfeld_orca_charges(calc, s)