From 31dae151651f1c34ab4022fca9b23f6efca2b008 Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 6 Dec 2023 05:50:11 -0500 Subject: [PATCH] kk Signed-off-by: Jinzhe Zeng --- deepmd/infer/deep_pot.py | 2 +- source/tests/test_deeppot_a.py | 8 ++++++++ 2 files changed, 9 insertions(+), 1 deletion(-) diff --git a/deepmd/infer/deep_pot.py b/deepmd/infer/deep_pot.py index 53aa06cdc0..7951cf5924 100644 --- 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 index 0cde3d8fa0..f9532e969e 100644 --- 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