move qual score to settings

materialsproject · Sep 29, 2020 · 8c8a95a · 8c8a95a
1 parent d9938ea
commit 8c8a95a
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Showing 2 changed files with 6 additions and 1 deletion.
diff --git a/emmet-builders/emmet/builders/settings.py b/emmet-builders/emmet/builders/settings.py
@@ -20,6 +20,11 @@ class EmmetBuilderSettings(EmmetSettings):
         ["LDAUU", "LDAUJ", "LDAUL"], description="LDAU fields to validate for tasks"
     )
 
+    vasp_qual_scores: Dict[RunType, int] = Field(
+        {"SCAN": 3, "GGA+U": 2, "GGA": 1},
+        description="Dictionary Mapping VASP calculation run types to rung level for VASP materials builders",
+    )
+
     @validator("default_input_sets", pre=True)
     def load_input_sets(cls, values):
         input_sets = {}

diff --git a/emmet-builders/emmet/builders/vasp/materials.py b/emmet-builders/emmet/builders/vasp/materials.py
@@ -335,7 +335,7 @@ def _structure_eval(task: Dict):
             - Special Tags
             - Energy
             """
-            qual_score = {"SCAN": 3, "GGA+U": 2, "GGA": 1}
+            qual_score = SETTINGS.vasp_qual_scores
 
             ispin = task.get("output", {}).get("parameters", {}).get("ISPIN", 1)
             energy = task.get("output", {}).get("energy_per_atom", 0.0)