fix the issue of applying modifier multiple times when batch set is load only once (#2864)

fix #2862

Co-authored-by: Han Wang <[email protected]>

Author: wanghan-iapcm

deepmd/utils/data.py

@@ -265,8 +265,6 @@ def get_batch(self, batch_size: int) -> dict:
             self._load_batch_set(self.train_dirs[self.set_count % self.get_numb_set()])
             self.set_count += 1
             set_size = self.batch_set["coord"].shape[0]
-            if self.modifier is not None:
-                self.modifier.modify_data(self.batch_set, self)
         iterator_1 = self.iterator + batch_size
         if iterator_1 >= set_size:
             iterator_1 = set_size
@@ -410,6 +408,8 @@ def _get_subdata(self, data, idx=None):
     def _load_batch_set(self, set_name: DPPath):
         if not hasattr(self, "batch_set") or self.get_numb_set() > 1:
             self.batch_set = self._load_set(set_name)
+            if self.modifier is not None:
+                self.modifier.modify_data(self.batch_set, self)
         self.batch_set, _ = self._shuffle_data(self.batch_set)
         self.reset_get_batch()