From 9ecbee649ea1de4a5fc1991998c6ccbc1cabf479 Mon Sep 17 00:00:00 2001
From: Jason Munro <jason.munro@gmail.com>
Date: Wed, 13 Jul 2022 14:32:34 -0700
Subject: [PATCH] Add option to pass potcar hash dict to validation

---
 .../emmet/builders/vasp/task_validator.py     | 35 ++++++++++++-------
 1 file changed, 23 insertions(+), 12 deletions(-)

diff --git a/emmet-builders/emmet/builders/vasp/task_validator.py b/emmet-builders/emmet/builders/vasp/task_validator.py
index 0a358d030d..9aeca7ba18 100644
--- a/emmet-builders/emmet/builders/vasp/task_validator.py
+++ b/emmet-builders/emmet/builders/vasp/task_validator.py
@@ -6,6 +6,7 @@
 
 from emmet.builders.settings import EmmetBuildSettings
 from emmet.core.vasp.task_valid import TaskDocument
+from emmet.core.vasp.calc_types.enums import CalcType
 from emmet.core.vasp.validation import DeprecationMessage, ValidationDoc
 
 
@@ -14,6 +15,7 @@ def __init__(
         self,
         tasks: Store,
         task_validation: Store,
+        potcar_hashes: Optional[Dict[CalcType, Dict[str, str]]] = None,
         settings: Optional[EmmetBuildSettings] = None,
         query: Optional[Dict] = None,
         **kwargs,
@@ -24,29 +26,38 @@ def __init__(
         Args:
             tasks: Store of task documents
             task_validation: Store of task_types for tasks
+            potcar_hashes: Optional dictionary of potcar hash data.
+                Mapping is calculation type -> potcar symbol -> hash value.
         """
         self.tasks = tasks
         self.task_validation = task_validation
         self.settings = EmmetBuildSettings.autoload(settings)
         self.query = query
         self.kwargs = kwargs
-        self._potcar_hashes = None
+        self.potcar_hashes = potcar_hashes
 
         # Set up potcar cache if appropriate
         if self.settings.VASP_VALIDATE_POTCAR_HASHES:
-            from pymatgen.io.vasp.inputs import PotcarSingle
+            if not self.potcar_hashes:
 
-            potcar_hashes = defaultdict(dict)  # type: dict
+                from pymatgen.io.vasp.inputs import PotcarSingle
 
-            for (calc_type, input_set) in self.settings.VASP_DEFAULT_INPUT_SETS.items():
-                functional = input_set.CONFIG["POTCAR_FUNCTIONAL"]
-                for potcar_symbol in input_set.CONFIG["POTCAR"].values():
-                    potcar = PotcarSingle.from_symbol_and_functional(
-                        symbol=potcar_symbol, functional=functional
-                    )
-                    potcar_hashes[calc_type][potcar_symbol] = potcar.get_potcar_hash()
+                hashes = defaultdict(dict)  # type: dict
 
-            self._potcar_hashes = potcar_hashes
+                for (
+                    calc_type,
+                    input_set,
+                ) in self.settings.VASP_DEFAULT_INPUT_SETS.items():
+                    functional = input_set.CONFIG["POTCAR_FUNCTIONAL"]
+                    for potcar_symbol in input_set.CONFIG["POTCAR"].values():
+                        potcar = PotcarSingle.from_symbol_and_functional(
+                            symbol=potcar_symbol, functional=functional
+                        )
+                        hashes[calc_type][potcar_symbol] = potcar.get_potcar_hash()
+
+                self.potcar_hashes = potcar_hashes
+        else:
+            self.potcar_hashes = None
 
         super().__init__(
             source=tasks,
@@ -78,7 +89,7 @@ def unary_function(self, item):
             input_sets=self.settings.VASP_DEFAULT_INPUT_SETS,
             LDAU_fields=self.settings.VASP_CHECKED_LDAU_FIELDS,
             max_allowed_scf_gradient=self.settings.VASP_MAX_SCF_GRADIENT,
-            potcar_hashes=self._potcar_hashes,
+            potcar_hashes=self.potcar_hashes,
         )
 
         bad_tags = list(set(task_doc.tags).intersection(self.settings.DEPRECATED_TAGS))