fix mypy in SupercellTransformation.from_boundary_distance

pymatgen/analysis/elasticity/elastic.py

@@ -164,24 +164,24 @@ def compliance_tensor(self):
         return ComplianceTensor.from_voigt(s_voigt)
 
     @property
-    def k_voigt(self):
+    def k_voigt(self) -> float:
         """Returns the K_v bulk modulus."""
         return self.voigt[:3, :3].mean()
 
     @property
-    def g_voigt(self):
+    def g_voigt(self) -> float:
         """Returns the G_v shear modulus."""
         return (
             2 * self.voigt[:3, :3].trace() - np.triu(self.voigt[:3, :3]).sum() + 3 * self.voigt[3:, 3:].trace()
         ) / 15.0
 
     @property
-    def k_reuss(self):
+    def k_reuss(self) -> float:
         """Returns the K_r bulk modulus."""
         return 1 / self.compliance_tensor.voigt[:3, :3].sum()
 
     @property
-    def g_reuss(self):
+    def g_reuss(self) -> float:
         """Returns the G_r shear modulus."""
         return 15 / (
             8 * self.compliance_tensor.voigt[:3, :3].trace()
@@ -190,17 +190,17 @@ def g_reuss(self):
         )
 
     @property
-    def k_vrh(self):
+    def k_vrh(self) -> float:
         """Returns the K_vrh (Voigt-Reuss-Hill) average bulk modulus."""
         return 0.5 * (self.k_voigt + self.k_reuss)
 
     @property
-    def g_vrh(self):
+    def g_vrh(self) -> float:
         """Returns the G_vrh (Voigt-Reuss-Hill) average shear modulus."""
         return 0.5 * (self.g_voigt + self.g_reuss)
 
     @property
-    def y_mod(self):
+    def y_mod(self) -> float:
         """
         Calculates Young's modulus (in SI units) using the
         Voigt-Reuss-Hill averages of bulk and shear moduli.

pymatgen/transformations/standard_transformations.py

@@ -243,7 +243,7 @@ def from_scaling_factors(scale_a=1, scale_b=1, scale_c=1):
 
     @staticmethod
     def from_boundary_distance(
-        structure: Structure, min_boundary_dist: float = 6, allow_rotation: bool = False, max_atoms: int | None = None
+        structure: Structure, min_boundary_dist: float = 6, allow_rotation: bool = False, max_atoms: float = -1
     ) -> SupercellTransformation:
         """
         Get a SupercellTransformation according to the desired minimum distance between periodic
@@ -264,11 +264,11 @@ def from_boundary_distance(
             SupercellTransformation.
         """
         min_expand = np.int8(min_boundary_dist / np.array([structure.lattice.d_hkl(plane) for plane in np.eye(3)]))
-        max_atoms = max_atoms or np.Inf
+        max_atoms = max_atoms if max_atoms > 0 else float("inf")
 
         # Try to find a scaling_matrix satisfying the required boundary distance with smaller cell.
         if allow_rotation and sum(min_expand != 0) > 1:
-            min1, min2, min3 = map(int, min_expand)  # map(int) just for mypy's sake
+            min1, min2, min3 = map(int, min_expand)  # type: ignore  # map(int) just for mypy's sake
             scaling_matrix = [
                 [min1 if min1 else 1, 1 if min1 and min2 else 0, 1 if min1 and min3 else 0],
                 [-1 if min2 and min1 else 0, min2 if min2 else 1, 1 if min2 and min3 else 0],
@@ -278,10 +278,10 @@ def from_boundary_distance(
             min_expand_scaled = np.int8(
                 min_boundary_dist / np.array([struct_scaled.lattice.d_hkl(plane) for plane in np.eye(3)])
             )
-            if np.count_nonzero(min_expand_scaled) == 0 and len(struct_scaled) <= max_atoms:
+            if sum(min_expand_scaled != 0) == 0 and len(struct_scaled) <= max_atoms:
                 return SupercellTransformation(scaling_matrix)
 
-        scaling_matrix = np.eye(3) + np.diag(min_expand)
+        scaling_matrix = np.eye(3) + np.diag(min_expand)  # type: ignore[assignment]
         struct_scaled = structure.make_supercell(scaling_matrix, in_place=False)
         if len(struct_scaled) <= max_atoms:
             return SupercellTransformation(scaling_matrix)