Origin data audit (#696)

* Add origin data to elasticity * Fix elascity origins * Typo fix * Fix electronic structure origins * Fix summary origins * Fix mypy * Fix es origins * More es fixes * ES test fix * Origins key fix
materialsproject · Apr 10, 2023 · 2682d3d · 2682d3d
1 parent a452bb0
commit 2682d3d
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Showing 4 changed files with 134 additions and 154 deletions.
diff --git a/emmet-builders/emmet/builders/materials/elasticity.py b/emmet-builders/emmet/builders/materials/elasticity.py
@@ -73,7 +73,9 @@ def ensure_index(self):
         self.elasticity.ensure_index("material_id")
         self.elasticity.ensure_index("last_updated")
 
-    def get_items(self,) -> Generator[Tuple[str, Dict[str, str], List[Dict]], None, None]:
+    def get_items(
+        self,
+    ) -> Generator[Tuple[str, Dict[str, str], List[Dict]], None, None]:
         """
         Gets all items to process into elasticity docs.
 
@@ -93,7 +95,6 @@ def get_items(self,) -> Generator[Tuple[str, Dict[str, str], List[Dict]], None,
         query = self.query.copy()
 
         for i, doc in enumerate(cursor):
-
             material_id = doc["material_id"]
             calc_types = {str(k): v for k, v in doc["calc_types"].items()}
 
@@ -106,6 +107,7 @@ def get_items(self,) -> Generator[Tuple[str, Dict[str, str], List[Dict]], None,
                 "output",
                 "orig_inputs",
                 "completed_at",
+                "last_updated",
                 "transmuter",
                 "task_id",
                 "dir_name",
@@ -172,12 +174,14 @@ def process_item(self, item: Tuple[MPID, Dict[str, str], List[Dict]]) -> Union[D
         stresses = []
         deform_task_ids = []
         deform_dir_names = []
+        deform_last_updated = []
         for doc in final_deform:
             deforms.append(Deformation(doc["transmuter"]["transformation_params"][0]["deformation"]))
             # -0.1 to convert to GPa from kBar and s
             stresses.append(-0.1 * Stress(doc["output"]["stress"]))
             deform_task_ids.append(doc["task_id"])
             deform_dir_names.append(doc["dir_name"])
+            deform_last_updated.append(doc["last_updated"])
 
         elasticity_doc = ElasticityDoc.from_deformations_and_stresses(
             structure=Structure.from_dict(final_opt["output"]["structure"]),
@@ -186,6 +190,7 @@ def process_item(self, item: Tuple[MPID, Dict[str, str], List[Dict]]) -> Union[D
             stresses=stresses,
             deformation_task_ids=deform_task_ids,
             deformation_dir_names=deform_dir_names,
+            deform_last_updated=deform_last_updated,
             equilibrium_stress=-0.1 * Stress(final_opt["output"]["stress"]),
             optimization_task_id=final_opt["task_id"],
             optimization_dir_name=final_opt["dir_name"],
@@ -208,7 +213,9 @@ def update_targets(self, items: List[Dict]):
 
 
 def filter_opt_tasks(
-    tasks: List[Dict], calc_types: Dict[str, str], target_calc_type: str = CalcType.GGA_Structure_Optimization,
+    tasks: List[Dict],
+    calc_types: Dict[str, str],
+    target_calc_type: str = CalcType.GGA_Structure_Optimization,
 ) -> List[Dict]:
     """
     Filter optimization tasks, by
@@ -220,7 +227,9 @@ def filter_opt_tasks(
 
 
 def filter_deform_tasks(
-    tasks: List[Dict], calc_types: Dict[str, str], target_calc_type: str = CalcType.GGA_Deformation,
+    tasks: List[Dict],
+    calc_types: Dict[str, str],
+    target_calc_type: str = CalcType.GGA_Deformation,
 ) -> List[Dict]:
     """
     Filter deformation tasks, by
@@ -326,7 +335,6 @@ def filter_deform_tasks_by_time(tasks: List[Dict], deform_comp_tol: float = 1e-5
     mapping = TensorMapping(tol=deform_comp_tol, tensors=[], values=[])
 
     for doc in tasks:
-
         # assume only one deformation, should be checked in `filter_deform_tasks()`
         deform = doc["transmuter"]["transformation_params"][0]["deformation"]