Write out results schema to filesystem in summarize functions

src/quacc/schemas/ase.py

@@ -2,6 +2,7 @@
 
 from __future__ import annotations
 
+import pickle
 from typing import TYPE_CHECKING
 
 import numpy as np
@@ -119,6 +120,10 @@ def summarize_run(
     )
     task_doc = clean_task_doc(unsorted_task_doc)
 
+    if SETTINGS.PICKLE:
+        with open(f"{directory}/results.pkl", "wb") as f:
+            pickle.dump(task_doc, f)
+
     if store:
         results_to_db(store, task_doc)
 
@@ -219,6 +224,10 @@ def summarize_opt_run(
     )
     task_doc = clean_task_doc(unsorted_task_doc)
 
+    if SETTINGS.PICKLE:
+        with open(f"{directory}/results.pkl", "wb") as f:
+            pickle.dump(task_doc, f)
+
     if store:
         results_to_db(store, task_doc)
 
@@ -333,6 +342,10 @@ def summarize_vib_run(
     )
     task_doc = clean_task_doc(unsorted_task_doc)
 
+    if SETTINGS.PICKLE:
+        with open(f"{directory}/results.pkl", "wb") as f:
+            pickle.dump(task_doc, f)
+
     if store:
         results_to_db(store, task_doc)
 

src/quacc/settings.py

@@ -103,6 +103,9 @@ class QuaccSettings(BaseSettings):
             """
         ),
     )
+    PICKLE: bool = Field(
+        True, description="Whether the results schema should be written to a pickle file."
+    )
     GZIP_FILES: bool = Field(
         True, description="Whether generated files should be gzip'd."
     )