tweaks

Author: pdobbelaere

psiflow/execution.py

@@ -287,6 +287,7 @@ def __init__(
         # TODO: how to handle env variables?
         # disable thread affinity and busy-idling until we can isolate task resources
         default_env_vars = {
+            "PYTHONUNBUFFERED": "TRUE",
             "OMP_PROC_BIND": "FALSE",
             "OMP_WAIT_POLICY": "PASSIVE",
             "OMP_DISPLAY_ENV": "VERBOSE",  # verbose OMP log

psiflow/reference/orca_.py

@@ -147,7 +147,7 @@ def __init__(self, input_template: str, **kwargs):
 
         self.input_kwargs = DEFAULT_KWARGS.copy()  # TODO: user control?
         definition = psiflow.context().definitions[self.executor]
-        wq_resources = definition.wq_resources()
+        wq_resources = definition.wq_resources(self.n_cores)
         cores, memory = wq_resources["cores"], wq_resources["memory"]
         self.input_kwargs |= {"cores": cores, "memory": memory // cores}  # in MB
 

psiflow/reference/reference.py

@@ -112,6 +112,7 @@ class Reference:
     bash_template: str
     _execute_label: str
     executor: str
+    n_cores: Optional[int]
 
     def __init__(
         self, outputs: Sequence[str] = ("energy", "forces"), n_cores: int | None = None