update "R2SCAN" to "r2SCAN" to match enum convention

materialsproject · Sep 24, 2024 · 26be1b9 · 26be1b9
1 parent 00b5fcf
commit 26be1b9
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/emmet-core/emmet/core/thermo.py b/emmet-core/emmet/core/thermo.py
@@ -151,7 +151,7 @@ def from_entries(
         for e in entries:
             entries_by_mpid[e.data["material_id"]].append(e)
 
-        entry_quality_scores = {"GGA": 1, "GGA+U": 2, "SCAN": 3, "R2SCAN": 4}
+        entry_quality_scores = {"GGA": 1, "GGA+U": 2, "SCAN": 3, "r2SCAN": 4}
 
         def _energy_eval(entry: Union[ComputedStructureEntry, ComputedEntry]):
             """

diff --git a/emmet-core/emmet/core/vasp/material.py b/emmet-core/emmet/core/vasp/material.py
@@ -21,9 +21,9 @@
 class BlessedCalcs(BaseModel):
     GGA: Optional[ComputedStructureEntry] = None
     GGA_U: Optional[ComputedStructureEntry] = Field(None, alias="GGA+U")
-    PBESol: Optional[ComputedStructureEntry] = None
+    PBESol: Optional[ComputedStructureEntry] = Field(None, alias="PBEsol")
     SCAN: Optional[ComputedStructureEntry] = None
-    R2SCAN: Optional[ComputedStructureEntry] = None
+    R2SCAN: Optional[ComputedStructureEntry] = Field(None, alias="r2SCAN")
     HSE: Optional[ComputedStructureEntry] = None
 
 

diff --git a/emmet-core/tests/vasp/test_vasp.py b/emmet-core/tests/vasp/test_vasp.py
@@ -3,8 +3,8 @@
 import pytest
 from monty.io import zopen
 
-from emmet.core.vasp.calc_types import RunType, TaskType, run_type, task_type
 from emmet.core.tasks import TaskDoc
+from emmet.core.vasp.calc_types import RunType, TaskType, run_type, task_type
 from emmet.core.vasp.task_valid import TaskDocument
 from emmet.core.vasp.validation import ValidationDoc, _potcar_stats_check
 
@@ -32,8 +32,8 @@ def test_run_type():
         ("GGA+U", {"GGA": "--", "LDAU": True}),
         ("SCAN", {"METAGGA": "Scan"}),
         ("SCAN+U", {"METAGGA": "Scan", "LDAU": True}),
-        ("R2SCAN", {"METAGGA": "R2SCAN"}),
-        ("R2SCAN+U", {"METAGGA": "R2SCAN", "LDAU": True}),
+        ("r2SCAN", {"METAGGA": "R2SCAN"}),
+        ("r2SCAN+U", {"METAGGA": "R2SCAN", "LDAU": True}),
         ("HFCus", {"LHFCALC": True}),
     ]