limit oxi state float precision in Species __str|repr__ to .2f

materialsproject · Nov 10, 2023 · d95e2ad · d95e2ad
1 parent 77a92bd
commit d95e2ad
Showing 1 changed file with 15 additions and 8 deletions.
diff --git a/pymatgen/core/periodic_table.py b/pymatgen/core/periodic_table.py
@@ -996,12 +996,13 @@ def ionic_radius(self) -> float | None:
         if self._oxi_state:
             dct = self._el.data
             oxi_str = str(int(self._oxi_state))
-            if oxi_str in dct.get("Ionic radii hs", {}):
-                warnings.warn(f"No default ionic radius for {self}. Using hs data.")
-                return dct["Ionic radii hs"][oxi_str]
-            if oxi_str in dct.get("Ionic radii ls", {}):
-                warnings.warn(f"No default ionic radius for {self}. Using ls data.")
-                return dct["Ionic radii ls"][oxi_str]
+            warn_msg = f"No default ionic radius for {self}."
+            if ion_rad := dct.get("Ionic radii hs", {}).get(oxi_str):
+                warnings.warn(f"{warn_msg} Using hs data.")
+                return ion_rad
+            if ion_rad := dct.get("Ionic radii ls", {}).get(oxi_str):
+                warnings.warn(f"{warn_msg} Using ls data.")
+                return ion_rad
         warnings.warn(f"No ionic radius for {self}!")
         return None
 
@@ -1062,7 +1063,10 @@ def __repr__(self):
     def __str__(self):
         output = self.symbol
         if self.oxi_state is not None:
-            output += f"{formula_double_format(abs(self.oxi_state))}{'+' if self.oxi_state >= 0 else '-'}"
+            abs_charge = formula_double_format(abs(self.oxi_state))
+            if isinstance(abs_charge, float):
+                abs_charge = f"{abs_charge:.2f}"
+            output += f"{abs_charge}{'+' if self.oxi_state >= 0 else '-'}"
         if self._spin is not None:
             spin = self._spin
             output += f",{spin=}"
@@ -1072,7 +1076,10 @@ def to_pretty_string(self) -> str:
         """String without properties."""
         output = self.symbol
         if self.oxi_state is not None:
-            output += f"{formula_double_format(abs(self.oxi_state))}{'+' if self.oxi_state >= 0 else '-'}"
+            abs_charge = formula_double_format(abs(self.oxi_state))
+            if isinstance(abs_charge, float):
+                abs_charge = f"{abs_charge:.2f}"
+            output += f"{abs_charge}{'+' if self.oxi_state >= 0 else '-'}"
         return output
 
     def get_nmr_quadrupole_moment(self, isotope: str | None = None) -> float: