add manual deprecation into validation

emmet-core/emmet/core/vasp/validation.py

@@ -13,6 +13,7 @@
 
 class DeprecationMessage(DocEnum):
     MANUAL = "M", "manual deprecation"
+    DEPRECATED_TAGS = "M001", "Deprecated tag"
     KPTS = "C001", "Too few KPoints"
     KSPACING = "C002", "KSpacing not high enough"
     ENCUT = "C002", "ENCUT too low"
@@ -56,6 +57,7 @@ def from_task_doc(
         input_sets: Dict[str, PyObject] = SETTINGS.VASP_DEFAULT_INPUT_SETS,
         LDAU_fields: List[str] = SETTINGS.VASP_CHECKED_LDAU_FIELDS,
         max_allowed_scf_gradient: float = SETTINGS.VASP_MAX_SCF_GRADIENT,
+        deprecated_tags: Optional[List[str]] = None,
     ) -> "ValidationDoc":
         """
         Determines if a calculation is valid based on expected input parameters from a pymatgen inputset
@@ -73,12 +75,18 @@ def from_task_doc(
         structure = task_doc.output.structure
         calc_type = task_doc.calc_type
         inputs = task_doc.orig_inputs
+        bandgap = task_doc.output.bandgap
 
         reasons = []
         data = {}
 
         if str(calc_type) in input_sets:
-            valid_input_set = input_sets[str(calc_type)](structure)
+
+            # Ensure inputsets that need the bandgap get it
+            try:
+                valid_input_set = input_sets[str(calc_type)](structure, bandgap=bandgap)
+            except TypeError:
+                valid_input_set = input_sets[str(calc_type)](structure)
 
             # Checking K-Points
             # Calculations that use KSPACING will not have a .kpoints attr
@@ -137,18 +145,25 @@ def from_task_doc(
                 ):
                     reasons.append(DeprecationMessage.LDAU)
 
-            # Check the max upwards SCF step
-            skip = inputs.get("incar", {}).get("NLEMDL")
-            energies = [
-                d["e_fr_energy"]
-                for d in task_doc.calcs_reversed[0]["output"]["ionic_steps"][-1][
-                    "electronic_steps"
-                ]
+        # Check the max upwards SCF step
+        skip = inputs.get("incar", {}).get("NLEMDL")
+        energies = [
+            d["e_fr_energy"]
+            for d in task_doc.calcs_reversed[0]["output"]["ionic_steps"][-1][
+                "electronic_steps"
             ]
-            max_gradient = np.max(np.gradient(energies)[skip:])
-            data["max_gradient"] = max_gradient
-            if max_gradient > max_allowed_scf_gradient:
-                reasons.append(DeprecationMessage.MAX_SCF)
+        ]
+        max_gradient = np.max(np.gradient(energies)[skip:])
+        data["max_gradient"] = max_gradient
+        if max_gradient > max_allowed_scf_gradient:
+            reasons.append(DeprecationMessage.MAX_SCF)
+
+        # Check for Manual deprecations
+        if deprecated_tags is not None:
+            bad_tags = list(set(task_doc.tags).intersection(deprecated_tags))
+            if len(bad_tags) > 0:
+                reasons.append(DeprecationMessage.DEPRECATED_TAGS)
+                data["bad_tags"] = bad_tags
 
         doc = ValidationDoc(
             task_id=task_doc.task_id,