add print sel mean and std

iProzd · Jan 18, 2025 · 78eede8 · 78eede8
1 parent 5702a47
commit 78eede8
Showing 1 changed file with 8 additions and 0 deletions.
diff --git a/deepmd/utils/neighbor_stat.py b/deepmd/utils/neighbor_stat.py
@@ -63,6 +63,8 @@ def get_stat(self, data: DeepmdDataSystem) -> tuple[float, np.ndarray]:
         min_nbor_dist = 100.0
         max_nbor_size = np.zeros(1 if self.mixed_type else self.ntypes, dtype=int)
 
+        sel_list = []
+
         for mn, dt, jj in self.iterator(data):
             if np.isinf(dt):
                 log.warning(
@@ -78,6 +80,12 @@ def get_stat(self, data: DeepmdDataSystem) -> tuple[float, np.ndarray]:
                     )
                 min_nbor_dist = dt
             max_nbor_size = np.maximum(mn, max_nbor_size)
+            sel_list.append(mn)
+
+        sel_list = np.array(sel_list).reshape(-1)
+        print("rcut: ", self.rcut)  # noqa T201
+        print("mean: ", sel_list.mean())  # noqa T201
+        print("std: ", sel_list.std())  # noqa T201
 
         # do sqrt in the final
         min_nbor_dist = math.sqrt(min_nbor_dist)