From 47cac558b4ff2db524950e7b9304c7634f098a16 Mon Sep 17 00:00:00 2001 From: liaojh Date: Wed, 20 May 2026 11:54:35 +0800 Subject: [PATCH] Fix SRO run random search stagnation --- sros/calculation/SROS.py | 42 ++++++++++++++++++++++------------------ tests/test_sro_run.py | 26 +++++++++++++++++++++++++ 2 files changed, 49 insertions(+), 19 deletions(-) diff --git a/sros/calculation/SROS.py b/sros/calculation/SROS.py index 8d6cd6a..d52af2f 100644 --- a/sros/calculation/SROS.py +++ b/sros/calculation/SROS.py @@ -235,22 +235,24 @@ def exchange( self, target_alpha: Union[int, float] = 0, rate: Union[int, float] = 1, - random_seed: Union[None, int] = None + random_seed: Union[None, int] = None, + rng: Optional[random.Random] = None, ): """ Perform exchange of Li and M once. """ - random.seed(random_seed) + if rng is None: + rng = random.Random(random_seed) if random_seed is not None else random diff = self.a - target_alpha prob = self.sigmoid(diff * rate) - a_site = self.a_idxs[random.randrange(len(self.a_idxs))] - b_site = self.b_idxs[random.randrange(len(self.b_idxs))] + a_site = self.a_idxs[rng.randrange(len(self.a_idxs))] + b_site = self.b_idxs[rng.randrange(len(self.b_idxs))] target = True m = 0 while True: - a_neighbor = int(self.cnn.get_nn(self.structure, a_site)[random.randrange(self.anion_cn)].index) - b_neighbor = int(self.cnn.get_nn(self.structure, b_site)[random.randrange(self.anion_cn)].index) + a_neighbor = int(self.cnn.get_nn(self.structure, a_site)[rng.randrange(self.anion_cn)].index) + b_neighbor = int(self.cnn.get_nn(self.structure, b_site)[rng.randrange(self.anion_cn)].index) if (self.structure.species[a_neighbor] == Element(self.cation) and self.structure.species[ b_neighbor] != Element(self.cation)): break @@ -266,7 +268,7 @@ def exchange( # print(a_neighbor, b_neighbor) old_alpha = self.a - if random.random() < prob: + if rng.random() < prob: if not target: self.exchange_site(a_neighbor, b_neighbor) new_alpha, new_dict = self.alpha_new(a_neighbor, b_neighbor) @@ -302,25 +304,27 @@ def exchange_LiLi( target_alpha: Union[int, float] = 0, tol: Union[int, float] = 0.05, rate: Union[int, float] = 1, - random_seed: Union[None, int] = None + random_seed: Union[None, int] = None, + rng: Optional[random.Random] = None, ): """ Perform exchange of Li and M around Li once. """ - random.seed(random_seed) + if rng is None: + rng = random.Random(random_seed) if random_seed is not None else random diff = self.a_LiLi - target_alpha_LiLi prob = self.sigmoid(diff * rate) c_idxs = self.get_idxs(self.cation) d_idxs = list(set(self.all_cation_idxs) - set(c_idxs)) - c_site = c_idxs[random.randrange(len(c_idxs))] # "c_site" represents the position of any arbitrary Li atom. - d_site = d_idxs[random.randrange(len(d_idxs))] # "d_site" represents the position of any arbitrary TM atom. + c_site = c_idxs[rng.randrange(len(c_idxs))] # "c_site" represents the position of any arbitrary Li atom. + d_site = d_idxs[rng.randrange(len(d_idxs))] # "d_site" represents the position of any arbitrary TM atom. target = True m = 0 while True: - c_neighbor = int(self.get_Li_2NN_environment(c_site)[random.randrange(self.cation_cn)].index) - d_neighbor = int(self.get_Li_2NN_environment(d_site)[random.randrange(self.cation_cn)].index) + c_neighbor = int(self.get_Li_2NN_environment(c_site)[rng.randrange(self.cation_cn)].index) + d_neighbor = int(self.get_Li_2NN_environment(d_site)[rng.randrange(self.cation_cn)].index) if (self.structure.species[c_neighbor] == Element(self.cation) and self.structure.species[ d_neighbor] != Element(self.cation)): break @@ -338,7 +342,7 @@ def exchange_LiLi( return self.a_LiLi old_alpha_LiLi = self.a_LiLi - if random.random() < prob: # The amount of Li surrounding the structure Li is less than the target value. + if rng.random() < prob: # The amount of Li surrounding the structure Li is less than the target value. if not target: # This corresponds to target=False, meaning that in this case, Li was not selected around the Li area, but Li was selected around the TM area. self.exchange_site(c_neighbor, d_neighbor) new_alpha_LiLi, new_dict_LiLi = self.alpha_LiLi_new(c_neighbor, d_neighbor, False) @@ -386,13 +390,13 @@ def run_lif(self, max_steps: int, if tol is not None: tolerance = tol - random.seed(random_seed) + rng = random.Random(random_seed) print("Innitial alpha:", self.a, "Innitial alphaLiLi:", self.a_LiLi) for i in range(max_steps): if self._is_reached(self.a, target_alpha, tolerance): # print("Target alpha reached") break - self.exchange(target_alpha, rate, random_seed=random.randrange(1000)) + self.exchange(target_alpha, rate, rng=rng) print("Steps：", i, "New alpha:", self.a) self.a = self.alpha_fix() @@ -423,14 +427,14 @@ def run(self, max_steps: int, if tol is not None: tolerance = tol - random.seed(random_seed) + rng = random.Random(random_seed) print("Innitial alpha:", self.a, "Innitial alphaLiLi:", self.a_LiLi) alpha_steps = 0 for i in range(max_steps): if self._is_reached(self.a, target_alpha, tolerance): print("Target alpha_LiF reached") break - self.exchange(target_alpha, rate, random_seed=random.randrange(1000)) + self.exchange(target_alpha, rate, rng=rng) print("Steps：", i, "New alpha:", self.a) alpha_steps = i + 1 @@ -449,7 +453,7 @@ def run(self, max_steps: int, target_alpha, tolerance, rate, - random_seed=random.randrange(1000), + rng=rng, ) print("Steps：", i, "New alpha_LiLi:", self.a_LiLi) lili_steps = i + 1 diff --git a/tests/test_sro_run.py b/tests/test_sro_run.py index 56ddf4b..dc93253 100644 --- a/tests/test_sro_run.py +++ b/tests/test_sro_run.py @@ -1,3 +1,5 @@ +import random + from sros.calculation.SROS import SRO @@ -46,3 +48,27 @@ def test_run_supports_legacy_tol_alias(): assert status["tolerance"] == 0.05 assert status["all_reached"] is True + + +def test_run_uses_one_persistent_rng_for_exchange_steps(): + sro = _fake_sro(alpha=1.0, alpha_lili=0.0) + draws = [] + + def exchange(*args, **kwargs): + rng = kwargs["rng"] + draws.append(rng.random()) + sro.a -= 0.1 + return sro.a + + sro.exchange = exchange + + sro.run( + max_steps=3, + target_alpha=0.0, + target_alpha_LiLi=0.0, + tolerance=0.0, + random_seed=123, + ) + + expected_rng = random.Random(123) + assert draws == [expected_rng.random() for _ in range(3)]