diff --git a/deepmd/utils/data.py b/deepmd/utils/data.py index fa488f8a33..903190fb54 100644 --- a/deepmd/utils/data.py +++ b/deepmd/utils/data.py @@ -57,8 +57,7 @@ def __init__ (self, if type_map is not None and self.type_map is not None: atom_type_ = [type_map.index(self.type_map[ii]) for ii in self.atom_type] self.atom_type = np.array(atom_type_, dtype = np.int32) - ntypes = len(self.type_map) - self.type_map = type_map[:ntypes] + self.type_map = type_map # make idx map self.idx_map = self._make_idx_map(self.atom_type) # train dirs diff --git a/source/tests/test_deepmd_data.py b/source/tests/test_deepmd_data.py index 3b1352ad93..78d0a36cf2 100644 --- a/source/tests/test_deepmd_data.py +++ b/source/tests/test_deepmd_data.py @@ -147,7 +147,7 @@ def test_init_type_map (self) : self.assertEqual(dd.idx_map[1], 1) self.assertEqual(dd.atom_type[0], 0) self.assertEqual(dd.atom_type[1], 1) - self.assertEqual(dd.type_map, ['bar', 'foo']) + self.assertEqual(dd.type_map, ['bar', 'foo', 'tar']) def test_load_set(self) : dd = DeepmdData(self.data_name)\