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dptech-corp · Sep 25, 2023 · f08fc20 · f08fc20
1 parent d7d7330
commit f08fc20
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/deepmd_pt/utils/dataset.py b/deepmd_pt/utils/dataset.py
@@ -615,7 +615,7 @@ def single_preprocess(self, batch, sid):
                                                       dtype=torch.bool,
                                                       device=env.PREPROCESS_DEVICE)
                 if self.pbc:
-                    _coord = region.move_noised_coord_all_in_box(noised_coord, _clean_coord)
+                    _coord = normalize_coord(noised_coord, region, nloc)
                 else:
                     _coord = noised_coord.clone()
                 try:

diff --git a/deepmd_pt/utils/preprocess.py b/deepmd_pt/utils/preprocess.py
@@ -36,7 +36,7 @@ def get_face_distance(self):
         """Return face distinces to each surface of YZ, ZX, XY."""
         return torch.stack([self._h2yz, self._h2zx, self._h2xy])
 
-    
+
 def normalize_coord(coord, region: Region3D, nloc: int):
     """Move outer atoms into region by mirror.