Fix POTCAR validation in cases where POTCAR_FUNCTIONAL oor TITEL are …

…not recognized by PMG
materialsproject · Nov 3, 2023 · 988503f · 988503f
1 parent 1750c8d
commit 988503f
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Showing 3 changed files with 83 additions and 105 deletions.
diff --git a/pymatgen/io/validation/settings.py b/pymatgen/io/validation/settings.py
@@ -5,7 +5,7 @@
 """
 import json
 from pathlib import Path
-from typing import Dict, List, Type, TypeVar, Union
+from typing import Dict, Type, TypeVar, Union
 
 import requests
 from monty.json import MontyDecoder
@@ -23,9 +23,7 @@ class IOValidationSettings(BaseSettings):
     Settings for pymatgen-io-validation
     """
 
-    config_file: str = Field(
-        DEFAULT_CONFIG_FILE_PATH, description="File to load alternative defaults from"
-    )
+    config_file: str = Field(DEFAULT_CONFIG_FILE_PATH, description="File to load alternative defaults from")
 
     VASP_KPTS_TOLERANCE: float = Field(
         0.9,
@@ -128,4 +126,4 @@ def as_dict(self):
         """
         HotPatch to enable serializing IOValidationSettings via Monty
         """
-        return self.dict(exclude_unset=True, exclude_defaults=True)
+        return self.dict(exclude_unset=True, exclude_defaults=True)
diff --git a/pymatgen/io/validation/validation.py b/pymatgen/io/validation/validation.py
@@ -162,9 +162,11 @@ def from_task_doc(
             valid_potcar_summary_stats = {}
             for valid_potcar in valid_input_set.potcar:
                 titel_no_spc = valid_potcar.TITEL.replace(" ", "")
-                valid_potcar_summary_stats[titel_no_spc] = potcar_summary_stats[
-                    valid_input_set._config_dict["POTCAR_FUNCTIONAL"]
-                ][titel_no_spc].copy()
+                valid_potcar_summary_stats[titel_no_spc] = (
+                    potcar_summary_stats.get(valid_input_set._config_dict["POTCAR_FUNCTIONAL"], {})
+                    .get(titel_no_spc, {})
+                    .copy()
+                )
 
             if potcar_summary_stats:
                 _check_potcars(reasons, warnings, potcars, valid_potcar_summary_stats)
@@ -359,6 +361,10 @@ def _check_potcars(
         for potcar in potcars:
             reference_summary_stats = valid_potcar_summary_stats.get(potcar["TITEL"].replace(" ", ""), [])
 
+            if len(reference_summary_stats) == 0:
+                incorrect_potcars.append(potcar["symbol"])
+                continue
+
             key_match = False
             data_match = False
             for ref_psp in reference_summary_stats: