Add warning for run type utility

materialsproject · Jun 24, 2021 · 2a95a18 · 2a95a18
1 parent 9109d4a
commit 2a95a18
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/emmet-core/emmet/core/vasp/calc_types/utils.py b/emmet-core/emmet/core/vasp/calc_types/utils.py
@@ -17,6 +17,11 @@ def run_type(parameters: Dict) -> RunType:
 
     Args:
         parameters: Dictionary of VASP parameters from Vasprun.xml
+
+        *** WARNING ***
+        VASP mangles the LDAU* fields in the parameters field
+        If you're not using the TaskDocument.run_type, copy over
+        LDAU* fields from the incar rather than trust parameters
     """
 
     if parameters.get("LDAU", False):