Merge branch 'master' of github.com:materialsproject/pymatgen

Author: shyuep

src/pymatgen/core/structure.py

@@ -4635,24 +4635,24 @@ def rotate_sites(
 
         return self
 
-    def perturb(self, distance: float, min_distance: float | None = None) -> Self:
+    def perturb(self, distance: float, min_distance: float | None = None, seed: int = 0) -> Self:
         """Perform a random perturbation of the sites in a structure to break
         symmetries. Modifies the structure in place.
 
         Args:
             distance (float): Distance in angstroms by which to perturb each site.
             min_distance (None, int, or float): if None, all displacements will
-                be equal amplitude. If int or float, perturb each site a
-                distance drawn from the uniform distribution between
-                'min_distance' and 'distance'.
+                be equal amplitude. If int or float, perturb each site a distance drawn
+                from the uniform distribution between 'min_distance' and 'distance'.
+            seed (int): Seed for the random number generator. Defaults to 0.
 
         Returns:
             Structure: self with perturbed sites.
         """
 
         def get_rand_vec():
             # Deal with zero vectors
-            rng = np.random.default_rng()
+            rng = np.random.default_rng(seed=seed)
             vector = rng.standard_normal(3)
             vnorm = np.linalg.norm(vector)
             dist = distance

tests/core/test_structure.py

@@ -1213,22 +1213,42 @@ def test_propertied_structure(self):
         assert dct == struct.as_dict()
 
     def test_perturb(self):
-        dist = 0.1
-        pre_perturbation_sites = self.struct.copy()
-        returned = self.struct.perturb(distance=dist)
-        assert returned is self.struct
-        post_perturbation_sites = self.struct.sites
-
-        for idx, site in enumerate(pre_perturbation_sites):
-            assert site.distance(post_perturbation_sites[idx]) == approx(dist), "Bad perturbation distance"
-
-        structure2 = pre_perturbation_sites.copy()
-        structure2.perturb(distance=dist, min_distance=0)
-        post_perturbation_sites2 = structure2.sites
-
-        for idx, site in enumerate(pre_perturbation_sites):
-            assert site.distance(post_perturbation_sites2[idx]) <= dist
-            assert site.distance(post_perturbation_sites2[idx]) >= 0
+        struct = self.get_structure("Li2O")
+        struct_orig = struct.copy()
+        struct.perturb(0.1)
+        # Ensure all sites were perturbed by a distance of at most 0.1 Angstroms
+        for site, site_orig in zip(struct, struct_orig, strict=True):
+            cart_dist = site.distance(site_orig)
+            # allow 1e-6 to account for numerical precision
+            assert cart_dist <= 0.1 + 1e-6, f"Distance {cart_dist} > 0.1"
+
+        # Test that same seed gives same perturbation
+        s1 = self.get_structure("Li2O")
+        s2 = self.get_structure("Li2O")
+        s1.perturb(0.1, seed=42)
+        s2.perturb(0.1, seed=42)
+        for site1, site2 in zip(s1, s2, strict=True):
+            assert site1.distance(site2) < 1e-7  # should be exactly equal up to numerical precision
+
+        # Test that different seeds give different perturbations
+        s3 = self.get_structure("Li2O")
+        s3.perturb(0.1, seed=100)
+        any_different = False
+        for site1, site3 in zip(s1, s3, strict=True):
+            if site1.distance(site3) > 1e-7:
+                any_different = True
+                break
+        assert any_different, "Different seeds should give different perturbations"
+
+        # Test min_distance
+        s4 = self.get_structure("Li2O")
+        s4.perturb(0.1, min_distance=0.05, seed=42)
+        any_different = False
+        for site1, site4 in zip(s1, s4, strict=True):
+            if site1.distance(site4) > 1e-7:
+                any_different = True
+                break
+        assert any_different, "Using min_distance should give different perturbations"
 
     def test_add_oxidation_state_by_element(self):
         oxidation_states = {"Si": -4}