[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

deepmd/dpmodel/model/pair_tab.py

@@ -1,3 +1,4 @@
+# SPDX-License-Identifier: LGPL-3.0-or-later
 from typing import (
     Dict,
     List,
@@ -11,14 +12,14 @@
     FittingOutputDef,
     OutputVariableDef,
 )
+from deepmd.utils.pair_tab import (
+    PairTab,
+)
 
 from .base_atomic_model import (
     BaseAtomicModel,
 )
 
-from deepmd.utils.pair_tab import (
-    PairTab,
-)
 
 class PairTabModel(BaseAtomicModel):
     """Pairwise tabulation energy model.
@@ -54,8 +55,8 @@ def __init__(
         self.tab = PairTab(self.tab_file, rcut=rcut)
         self.ntypes = self.tab.ntypes
 
-        self.tab_info, self.tab_data = self.tab.get() 
-        
+        self.tab_info, self.tab_data = self.tab.get()
+
         if isinstance(sel, int):
             self.sel = sel
         elif isinstance(sel, list):
@@ -126,14 +127,12 @@ def forward_atomic(
         raw_atomic_energy = self._pair_tabulated_inter(nlist, atype, j_type, rr)
 
         atomic_energy = 0.5 * np.sum(
-            np.where(
-                nlist != -1, raw_atomic_energy, np.zeros_like(raw_atomic_energy)
-            ),
+            np.where(nlist != -1, raw_atomic_energy, np.zeros_like(raw_atomic_energy)),
             dim=-1,
         )
 
         return {"energy": atomic_energy}
-    
+
     def _pair_tabulated_inter(
         self,
         nlist: np.array,
@@ -184,7 +183,7 @@ def _pair_tabulated_inter(
         if np.any(uu < 0):
             raise Exception("coord go beyond table lower boundary")
 
-        idx = uu.astype(np.int)
+        idx = uu.astype(int)
 
         uu -= idx
 
@@ -248,17 +247,24 @@ def _extract_spline_coefficient(
             The spline coefficient. (nframes, nloc, nnei, 4), shape may be squeezed.
         """
         # (nframes, nloc, nnei)
-        expanded_i_type = np.broadcast_to(i_type[:, :, np.newaxis], (i_type.shape[0], i_type.shape[1], j_type.shape[-1]))
+        expanded_i_type = np.broadcast_to(
+            i_type[:, :, np.newaxis],
+            (i_type.shape[0], i_type.shape[1], j_type.shape[-1]),
+        )
 
         # (nframes, nloc, nnei, nspline, 4)
         expanded_tab_data = tab_data[expanded_i_type, j_type]
 
         # (nframes, nloc, nnei, 1, 4)
-        expanded_idx = np.broadcast_to(idx[..., np.newaxis, np.newaxis], idx.shape + (1, 4))
+        expanded_idx = np.broadcast_to(
+            idx[..., np.newaxis, np.newaxis], idx.shape + (1, 4)
+        )
         clipped_indices = np.clip(expanded_idx, 0, nspline - 1).astype(int)
 
         # (nframes, nloc, nnei, 4)
-        final_coef = np.squeeze(np.take_along_axis(expanded_tab_data, clipped_indices, 3))
+        final_coef = np.squeeze(
+            np.take_along_axis(expanded_tab_data, clipped_indices, 3)
+        )
 
         # when the spline idx is beyond the table, all spline coefficients are set to `0`, and the resulting ener corresponding to the idx is also `0`.
         final_coef[expanded_idx.squeeze() > nspline] = 0