diff --git a/emmet-builders/emmet/builders/settings.py b/emmet-builders/emmet/builders/settings.py index 6b7d8a41e0..f14836f7be 100644 --- 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 index a76a8109bb..014c4711c6 100644 --- 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)