kk

Signed-off-by: Jinzhe Zeng <[email protected]>
deepmodeling · Dec 6, 2023 · 31dae15 · 31dae15
1 parent ee0ab0f
commit 31dae15
Show file tree

Hide file tree

Showing 2 changed files with 9 additions and 1 deletion.
diff --git a/deepmd/infer/deep_pot.py b/deepmd/infer/deep_pot.py
@@ -481,7 +481,7 @@ def _prepare_feed_dict(
             aparam = np.reshape(aparam, [nframes, natoms * fdim])
 
         # make natoms_vec and default_mesh
-        if self.neighbor_list is not None:
+        if self.neighbor_list is None:
             natoms_vec = self.make_natoms_vec(atom_types, mixed_type=mixed_type)
             assert natoms_vec[0] == natoms
             mesh = make_default_mesh(pbc, mixed_type)

diff --git a/source/tests/test_deeppot_a.py b/source/tests/test_deeppot_a.py
@@ -1112,6 +1112,14 @@ def setUpClass(cls):
             ),
         )
 
+    @unittest.skip("multiple frames not supported")
+    def test_2frame_atm(self):
+        pass
+
     @unittest.skip("Zero atoms not supported")
     def test_zero_input(self):
         pass
+
+    @unittest.skip("eval_descriptor not supported")
+    def test_descriptor(self):
+        pass