fix expected warning msg quote mismatch

molmd · Jun 13, 2023 · 3b5e5b2 · 3b5e5b2
1 parent 1a78d68
commit 3b5e5b2
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Showing 2 changed files with 16 additions and 22 deletions.
diff --git a/pymatgen/entries/mixing_scheme.py b/pymatgen/entries/mixing_scheme.py
@@ -292,7 +292,7 @@ def get_adjustments(self, entry, mixing_state_data: pd.DataFrame = None):
 
         if run_type not in self.valid_rtypes_1 + self.valid_rtypes_2:
             raise CompatibilityError(
-                f"WARNING! Invalid run_type {run_type} for entry {entry.entry_id}. Must be one of "
+                f"WARNING! Invalid {run_type=} for entry {entry.entry_id}. Must be one of "
                 f"{self.valid_rtypes_1 + self.valid_rtypes_2}. This entry will be ignored."
             )
 
@@ -583,24 +583,27 @@ def _filter_and_sort_entries(self, entries, verbose=True):
         filtered_entries = []
 
         for entry in entries:
+            entry_id = entry.entry_id
             if not entry.parameters.get("run_type"):
                 warnings.warn(
-                    f"Entry {entry.entry_id} is missing parameters.run_type! This field"
+                    f"Entry {entry_id} is missing parameters.run_type! This field"
                     "is required. This entry will be ignored."
                 )
                 continue
 
-            if entry.parameters.get("run_type") not in self.valid_rtypes_1 + self.valid_rtypes_2:
+            run_type = entry.parameters.get("run_type")
+            if run_type not in [*self.valid_rtypes_1, *self.valid_rtypes_2]:
                 warnings.warn(
-                    f"Invalid run_type {entry.parameters.get('run_type')} for entry {entry.entry_id}. Must be one of "
+                    f"Invalid {run_type=} for entry {entry_id}. Must be one of "
                     f"{self.valid_rtypes_1 + self.valid_rtypes_2}. This entry will be ignored."
                 )
                 continue
 
-            if entry.entry_id is None:
+            formula = entry.composition.reduced_formula
+            if entry_id is None:
                 warnings.warn(
-                    f"Entry_id for {entry.composition.reduced_formula} entry {entry.entry_id} is invalid. "
-                    "Unique entry_ids are required for every ComputedStructureEntry. This entry will be ignored."
+                    f"{entry_id=} for {formula=}. Unique entry_ids are required for every ComputedStructureEntry."
+                    " This entry will be ignored."
                 )
                 continue
 

diff --git a/pymatgen/entries/tests/test_mixing_scheme.py b/pymatgen/entries/tests/test_mixing_scheme.py
@@ -1021,31 +1021,22 @@ def test_incompatible_run_type(self, mixing_scheme_no_compat):
                 Structure(
                     lattice,
                     ["Sn", "Br", "Br", "Br", "Br"],
-                    [
-                        [0, 0, 0],
-                        [0.2, 0.2, 0.2],
-                        [0.4, 0.4, 0.4],
-                        [0.7, 0.7, 0.7],
-                        [1, 1, 1],
-                    ],
+                    [[0, 0, 0], [0.2, 0.2, 0.2], [0.4, 0.4, 0.4], [0.7, 0.7, 0.7], [1, 1, 1]],
                 ),
                 0,
                 parameters={"run_type": "GGA"},
                 entry_id="gga-4",
             ),
         ]
 
-        with pytest.warns(UserWarning, match="Invalid run_type LDA"):
+        with pytest.warns(UserWarning, match="Invalid run_type='LDA'"):
             assert len(mixing_scheme_no_compat.process_entries(entries)) == 4
 
         state_data = mixing_scheme_no_compat.get_mixing_state_data(entries)
-        with pytest.raises(CompatibilityError, match="Invalid run_type LDA"):
-            assert (
-                mixing_scheme_no_compat.get_adjustments(
-                    [e for e in entries if e.parameters["run_type"] == "LDA"][0],
-                    state_data,
-                )
-                == []
+        with pytest.raises(CompatibilityError, match="Invalid run_type='LDA'"):
+            mixing_scheme_no_compat.get_adjustments(
+                [e for e in entries if e.parameters["run_type"] == "LDA"][0],
+                state_data,
             )
 
     def test_no_single_entry(self, mixing_scheme_no_compat):