Fix checkpointing bug

espressomd · Aug 23, 2024 · 940373f · 940373f
1 parent 1ef5b12
commit 940373f
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Showing 4 changed files with 21 additions and 19 deletions.
diff --git a/src/python/espressomd/checkpointing.py b/src/python/espressomd/checkpointing.py
@@ -199,7 +199,7 @@ def get_last_checkpoint_index(self):
     def save(self, checkpoint_index=None):
         """
         Saves all registered python objects in the given checkpoint directory
-        using cPickle.
+        using pickle.
 
         """
         # get attributes of registered objects

diff --git a/src/python/espressomd/system.py b/src/python/espressomd/system.py
@@ -135,18 +135,19 @@ def __init__(self, **kwargs):
         if "sip" in kwargs:
             super().__init__(**kwargs)
             self._setup_atexit()
-            return
-        super().__init__(_regular_constructor=True, **kwargs)
-        if has_features("CUDA"):
-            self.cuda_init_handle = cuda_init.CudaInitHandle()
-        if has_features("WALBERLA"):
-            self._lb = None
-            self._ekcontainer = None
-        self._ase_interface = None
+        else:
+            super().__init__(_regular_constructor=True, **kwargs)
+            if has_features("CUDA"):
+                self.cuda_init_handle = cuda_init.CudaInitHandle()
+            if has_features("WALBERLA"):
+                self._lb = None
+                self._ekcontainer = None
 
-        # lock class
-        self.call_method("lock_system_creation")
-        self._setup_atexit()
+            # lock class
+            self.call_method("lock_system_creation")
+            self._setup_atexit()
+
+        self._ase_interface = None
 
     def _setup_atexit(self):
         import atexit

diff --git a/testsuite/python/save_checkpoint.py b/testsuite/python/save_checkpoint.py
@@ -168,7 +168,7 @@
         system.electrostatics.solver = p3m
         p3m.charge_neutrality_tolerance = 5e-12
 
-if "ase" in sys.modules:
+if has_ase and "ase" in sys.modules:
     system.ase = espressomd.plugins.ase.ASEInterface(
         type_mapping={0: "H", 1: "O", 10: "Cl"},
     )

diff --git a/testsuite/python/test_checkpoint.py b/testsuite/python/test_checkpoint.py
@@ -65,6 +65,7 @@ class CheckpointTest(ut.TestCase):
     checkpoint = espressomd.checkpointing.Checkpoint(
         **config.get_checkpoint_params())
     checkpoint.load(0)
+    checkpoint.save(1)
     path_cpt_root = pathlib.Path(checkpoint.checkpoint_dir)
 
     @classmethod
@@ -78,7 +79,7 @@ def setUpClass(cls):
             cls.ref_periodicity = np.array([False, False, False])
 
     @utx.skipIfMissingFeatures(["WALBERLA"])
-    @ut.skipIf(not has_lb_mode, "Skipping test due to missing LB feature.")
+    @ut.skipIf(not has_lb_mode, "Skipping test due to missing LB mode.")
     def test_lb_fluid(self):
         lbf = system.lb
         cpt_mode = 0 if 'LB.ASCII' in modes else 1
@@ -164,7 +165,7 @@ def test_lb_fluid(self):
             np.copy(lbf[:, :, :].is_boundary.astype(int)), 0)
 
     @utx.skipIfMissingFeatures(["WALBERLA"])
-    @ut.skipIf(not has_lb_mode, "Skipping test due to missing EK feature.")
+    @ut.skipIf(not has_lb_mode, "Skipping test due to missing EK mode.")
     def test_ek_species(self):
         cpt_mode = 0 if 'LB.ASCII' in modes else 1
         cpt_root = pathlib.Path(self.checkpoint.checkpoint_dir)
@@ -269,7 +270,7 @@ def generator(value, shape):
 
     @utx.skipIfMissingFeatures(["WALBERLA"])
     @ut.skipIf('LB.GPU' in modes, 'VTK not implemented for LB GPU')
-    @ut.skipIf(not has_lb_mode, "Skipping test due to missing LB feature.")
+    @ut.skipIf(not has_lb_mode, "Skipping test due to missing LB mode.")
     def test_lb_vtk(self):
         lbf = system.lb
         self.assertEqual(len(lbf.vtk_writers), 2)
@@ -316,7 +317,7 @@ def test_lb_vtk(self):
         (vtk_root / filename.format(2)).unlink(missing_ok=True)
 
     @utx.skipIfMissingFeatures(["WALBERLA"])
-    @ut.skipIf(not has_lb_mode, "Skipping test due to missing EK feature.")
+    @ut.skipIf(not has_lb_mode, "Skipping test due to missing EK mode.")
     def test_ek_vtk(self):
         ek_species = system.ekcontainer[0]
         vtk_suffix = config.test_name
@@ -507,7 +508,7 @@ def test_shape_based_constraints_serialization(self):
         self.assertGreater(np.linalg.norm(np.copy(p3.f) - old_force), 1e6)
 
     @utx.skipIfMissingFeatures(["WALBERLA"])
-    @ut.skipIf(not has_lb_mode, "Skipping test due to missing LB feature.")
+    @ut.skipIf(not has_lb_mode, "Skipping test due to missing LB mode.")
     @ut.skipIf('THERM.LB' not in modes, 'LB thermostat not in modes')
     def test_thermostat_LB(self):
         thmst = system.thermostat.lb
@@ -916,7 +917,7 @@ def test_scafacos_dipoles(self):
             self.assertEqual(state[key], reference[key], msg=f'for {key}')
 
     def test_comfixed(self):
-        self.assertEqual(list(system.comfixed.types), [0, 2])
+        self.assertEqual(set(system.comfixed.types), {0, 2})
 
     @utx.skipIfMissingFeatures('COLLISION_DETECTION')
     def test_collision_detection(self):