update core + tests to match updated enum vals

materialsproject · Sep 18, 2024 · f4dad6a · f4dad6a
1 parent 5fe7fb1
commit f4dad6a
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Showing 2 changed files with 7 additions and 7 deletions.
diff --git a/emmet-core/emmet/core/settings.py b/emmet-core/emmet/core/settings.py
@@ -106,7 +106,7 @@ class EmmetSettings(BaseSettings):
     )
 
     VASP_STRUCTURE_QUALITY_SCORES: Dict[str, int] = Field(
-        {"R2SCAN": 5, "SCAN": 4, "GGA+U": 3, "GGA": 2, "PBESol": 1},
+        {"r2SCAN": 5, "SCAN": 4, "GGA+U": 3, "GGA": 2, "PBEsol": 1},
         description="Dictionary Mapping VASP calculation run types to rung level for VASP materials builder structure data",  # noqa: E501
     )
 
@@ -128,14 +128,14 @@ class EmmetSettings(BaseSettings):
         {
             "GGA Structure Optimization": "pymatgen.io.vasp.sets.MPRelaxSet",
             "GGA+U Structure Optimization": "pymatgen.io.vasp.sets.MPRelaxSet",
-            "R2SCAN Structure Optimization": "pymatgen.io.vasp.sets.MPScanRelaxSet",
+            "r2SCAN Structure Optimization": "pymatgen.io.vasp.sets.MPScanRelaxSet",
             "SCAN Structure Optimization": "pymatgen.io.vasp.sets.MPScanRelaxSet",
-            "PBESol Structure Optimization": "pymatgen.io.vasp.sets.MPScanRelaxSet",
+            "PBEsol Structure Optimization": "pymatgen.io.vasp.sets.MPScanRelaxSet",
             "GGA Static": "pymatgen.io.vasp.sets.MPStaticSet",
             "GGA+U Static": "pymatgen.io.vasp.sets.MPStaticSet",
-            "R2SCAN Static": "pymatgen.io.vasp.sets.MPScanStaticSet",
+            "r2SCAN Static": "pymatgen.io.vasp.sets.MPScanStaticSet",
             "SCAN Static": "pymatgen.io.vasp.sets.MPScanStaticSet",
-            "PBESol Static": "pymatgen.io.vasp.sets.MPScanStaticSet",
+            "PBEsol Static": "pymatgen.io.vasp.sets.MPScanStaticSet",
             "HSE06 Static": "pymatgen.io.vasp.sets.MPScanStaticSet",
             "GGA NSCF Uniform": "pymatgen.io.vasp.sets.MPNonSCFSet",
             "GGA+U NSCF Uniform": "pymatgen.io.vasp.sets.MPNonSCFSet",

diff --git a/emmet-core/tests/test_calculation.py b/emmet-core/tests/test_calculation.py
@@ -175,8 +175,8 @@ def test_calculation_run_type_metagga(test_dir):
         outcar_file="OUTCAR.gz",
         contcar_file="CONTCAR.gz",
     )
-    assert "R2SCAN" in repr(calc_input.run_type)
-    assert "R2SCAN" in repr(calc_input.calc_type)
+    assert "r2SCAN" in repr(calc_input.run_type)
+    assert "r2SCAN" in repr(calc_input.calc_type)
 
 
 def test_PotcarSpec(test_dir):