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deepmodeling · May 27, 2024 · 7315d77 · 7315d77
1 parent 14e48f8
commit 7315d77
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Showing 3 changed files with 10 additions and 8 deletions.
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
@@ -9,7 +9,7 @@ jobs:
     runs-on: ubuntu-latest
     strategy:
       matrix:
-        python-version: ["3.9", "3.12"]
+        python-version: ["3.11"]
         # python-version: ["3.7", "3.8", "3.12"]
 
     steps:

diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py
@@ -1,6 +1,6 @@
 from __future__ import annotations
 
-from typing import TYPE_CHECKING, Generator, List
+from typing import TYPE_CHECKING, Generator
 
 import numpy as np
 
@@ -145,7 +145,7 @@ def from_multi_systems(
         frames = ase.io.read(file_name, format=ase_fmt, index=slice(begin, end, step))
         yield from frames
 
-    def to_system(self, data, **kwargs) -> List[ase.Atoms]:
+    def to_system(self, data, **kwargs) -> list[ase.Atoms]:
         """Convert System to ASE Atom obj."""
         from ase import Atoms
 
@@ -163,7 +163,7 @@ def to_system(self, data, **kwargs) -> List[ase.Atoms]:
 
         return structures
 
-    def to_labeled_system(self, data, *args, **kwargs) -> List[ase.Atoms]:
+    def to_labeled_system(self, data, *args, **kwargs) -> list[ase.Atoms]:
         """Convert System to ASE Atoms object."""
         from ase import Atoms
         from ase.calculators.singlepoint import SinglePointCalculator

diff --git a/tests/test_ase_traj.py b/tests/test_ase_traj.py
@@ -70,9 +70,10 @@ def setUp(self):
 @unittest.skipIf(skip_ase, "skip ase related test. install ase to fix")
 class TestASEtraj4(unittest.TestCase, CompSys, IsPBC):
     def setUp(self):
-        self.system_1 = dpdata.System("ase_traj/MoS2", fmt="deepmd")
-        self.system_1.to(file_name="tmp.traj", fmt="ase/traj")
+        system_1 = dpdata.System("ase_traj/MoS2", fmt="deepmd")
+        system_1.to(file_name="tmp.traj", fmt="ase/traj")
         self.system_2 = dpdata.System("tmp.traj", fmt="ase/traj")
+        self.system_1 = system_1
         self.places = 6
         self.e_places = 6
         self.f_places = 6
@@ -82,9 +83,10 @@ def setUp(self):
 @unittest.skipIf(skip_ase, "skip ase related test. install ase to fix")
 class TestASEtraj4Labeled(unittest.TestCase, CompLabeledSys, IsPBC):
     def setUp(self):
-        self.system_1 = dpdata.LabeledSystem("ase_traj/MoS2", fmt="deepmd")
-        self.system_1.to(file_name="tmp1.traj", fmt="ase/traj")
+        system_1 = dpdata.LabeledSystem("ase_traj/MoS2", fmt="deepmd")
+        system_1.to(file_name="tmp1.traj", fmt="ase/traj")
         self.system_2 = dpdata.LabeledSystem("tmp1.traj", fmt="ase/traj")
+        self.system_1 = system_1
         self.places = 6
         self.e_places = 6
         self.f_places = 6