Fix wrong TEST_CONFIG in UTs

deepmd/pt/utils/env.py

@@ -27,7 +27,6 @@
 
 JIT = False
 CACHE_PER_SYS = 5  # keep at most so many sets per sys in memory
-TEST_CONFIG = "tests/water/se_e2_a.json"
 ENERGY_BIAS_TRAINABLE = True
 
 PRECISION_DICT = {

source/tests/pt/test_LKF.py

@@ -8,10 +8,28 @@
     main,
 )
 
+import json
+import os
+
 
 class TestLKF(unittest.TestCase):
     def test_lkf(self):
-        main(["train", str(Path(__file__).parent / "water/lkf.json")])
+        with open(str(Path(__file__).parent / "water/lkf.json")) as fin:
+            content = fin.read()
+        self.config = json.loads(content)
+        self.config["training"]["training_data"]["systems"] = [
+            str(Path(__file__).parent / "water/data/data_0")
+        ]
+        self.config["training"]["validation_data"]["systems"] = [
+            str(Path(__file__).parent / "water/data/data_0")
+        ]
+        self.input_json = "test_lkf.json"
+        with open(self.input_json, "w") as fp:
+            json.dump(self.config, fp, indent=4)
+        main(["train", self.input_json])
+
+    def tearDown(self):
+        os.remove(self.input_json)
 
 
 if __name__ == "__main__":

source/tests/pt/test_autodiff.py

@@ -50,6 +50,7 @@ class TestForce:
     def test(
         self,
     ):
+        self.model = None
         places = 8
         delta = 1e-5
         natoms = 5
@@ -88,6 +89,7 @@ class TestVirial:
     def test(
         self,
     ):
+        self.model = None
         places = 8
         delta = 1e-4
         natoms = 5

source/tests/pt/test_descriptor.py

@@ -22,15 +22,17 @@
 from deepmd.pt.utils.env import (
     DEVICE,
     GLOBAL_NP_FLOAT_PRECISION,
-    GLOBAL_PT_FLOAT_PRECISION,
-    TEST_CONFIG,
+    GLOBAL_PT_FLOAT_PRECISION
 )
 from deepmd.tf.common import (
     expand_sys_str,
 )
 from deepmd.tf.env import (
     op_module,
 )
+from pathlib import (
+    Path,
+)
 
 CUR_DIR = os.path.dirname(__file__)
 
@@ -84,7 +86,7 @@ def base_se_a(rcut, rcut_smth, sel, batch, mean, stddev):
 class TestSeA(unittest.TestCase):
     def setUp(self):
         dp_random.seed(20)
-        with open(TEST_CONFIG) as fin:
+        with open(str(Path(__file__).parent / "water/se_e2_a.json")) as fin:
             content = fin.read()
         config = json.loads(content)
         model_config = config["model"]

source/tests/pt/test_embedding_net.py

@@ -21,14 +21,17 @@
 )
 from deepmd.pt.utils.env import (
     DEVICE,
-    GLOBAL_NP_FLOAT_PRECISION,
-    TEST_CONFIG,
+    GLOBAL_NP_FLOAT_PRECISION
 )
 from deepmd.tf.common import (
     expand_sys_str,
 )
 from deepmd.tf.descriptor import DescrptSeA as DescrptSeA_tf
 
+from pathlib import (
+    Path,
+)
+
 CUR_DIR = os.path.dirname(__file__)
 
 
@@ -83,7 +86,7 @@ def base_se_a(descriptor, coord, atype, natoms, box):
 class TestSeA(unittest.TestCase):
     def setUp(self):
         dp_random.seed(0)
-        with open(TEST_CONFIG) as fin:
+        with open(str(Path(__file__).parent / "water/se_e2_a.json")) as fin:
             content = fin.read()
         config = json.loads(content)
         model_config = config["model"]

source/tests/pt/test_force_grad.py

@@ -25,7 +25,9 @@
 from deepmd.pt.utils.stat import (
     make_stat_input,
 )
-
+from pathlib import (
+    Path,
+)
 
 class CheckSymmetry(DeepmdDataSystem):
     def __init__(
@@ -61,7 +63,7 @@ def get_data(batch):
 
 class TestForceGrad(unittest.TestCase):
     def setUp(self):
-        with open(env.TEST_CONFIG) as fin:
+        with open(str(Path(__file__).parent / "water/se_e2_a.json")) as fin:
             self.config = json.load(fin)
         self.system_index = 0
         self.batch_index = 0

source/tests/pt/test_jit.py

@@ -28,6 +28,9 @@
 
 
 class TestJIT:
+    def __init__(self):
+        self.config = None
+
     def test_jit(self):
         trainer = get_trainer(deepcopy(self.config))
         trainer.run()

source/tests/pt/test_loss.py

@@ -14,21 +14,22 @@
 from deepmd.pt.utils.dataset import (
     DeepmdDataSet,
 )
-from deepmd.pt.utils.env import (
-    TEST_CONFIG,
-)
 from deepmd.tf.common import (
     expand_sys_str,
 )
 from deepmd.tf.loss.ener import (
     EnerStdLoss,
 )
+from pathlib import (
+    Path,
+)
+
 
 CUR_DIR = os.path.dirname(__file__)
 
 
 def get_batch():
-    with open(TEST_CONFIG) as fin:
+    with open(str(Path(__file__).parent / "water/se_e2_a.json")) as fin:
         content = fin.read()
     config = json.loads(content)
     model_config = config["model"]

source/tests/pt/test_model.py

@@ -19,8 +19,7 @@
     DpLoaderSet,
 )
 from deepmd.pt.utils.env import (
-    DEVICE,
-    TEST_CONFIG,
+    DEVICE
 )
 from deepmd.pt.utils.learning_rate import LearningRateExp as MyLRExp
 from deepmd.pt.utils.stat import (
@@ -47,6 +46,10 @@
     LearningRateExp,
 )
 
+from pathlib import (
+    Path,
+)
+
 VariableState = collections.namedtuple("VariableState", ["value", "gradient"])
 
 
@@ -71,7 +74,7 @@ def torch2tf(torch_name):
 
 class DpTrainer:
     def __init__(self):
-        with open(TEST_CONFIG) as fin:
+        with open(str(Path(__file__).parent / "water/se_e2_a.json")) as fin:
             content = fin.read()
         config = json.loads(content)
         model_config = config["model"]

source/tests/pt/test_permutation.py

@@ -200,6 +200,7 @@ class TestPermutation:
     def test(
         self,
     ):
+        self.model = None
         natoms = 5
         cell = torch.rand([3, 3], dtype=dtype).to(env.DEVICE)
         cell = (cell + cell.T) + 5.0 * torch.eye(3).to(env.DEVICE)

source/tests/pt/test_permutation_denoise.py

@@ -38,6 +38,7 @@ class TestPermutationDenoise:
     def test(
         self,
     ):
+        self.model = None
         natoms = 5
         cell = torch.rand([3, 3], dtype=dtype).to(env.DEVICE)
         cell = (cell + cell.T) + 5.0 * torch.eye(3).to(env.DEVICE)

source/tests/pt/test_rot.py

@@ -29,6 +29,7 @@ class TestRot:
     def test(
         self,
     ):
+        self.model = None
         prec = 1e-10
         natoms = 5
         cell = 10.0 * torch.eye(3, dtype=dtype).to(env.DEVICE)

source/tests/pt/test_rot_denoise.py

@@ -27,6 +27,7 @@ class TestRotDenoise:
     def test(
         self,
     ):
+        self.model = None
         prec = 1e-10
         natoms = 5
         cell = 10.0 * torch.eye(3, dtype=dtype).to(env.DEVICE)

source/tests/pt/test_rotation.py

@@ -28,6 +28,10 @@
     make_stat_input,
 )
 
+from pathlib import (
+    Path,
+)
+
 
 class CheckSymmetry(DeepmdDataSystem):
     def __init__(
@@ -69,7 +73,7 @@ def get_data(batch):
 
 class TestRotation(unittest.TestCase):
     def setUp(self):
-        with open(env.TEST_CONFIG) as fin:
+        with open(str(Path(__file__).parent / "water/se_e2_a.json")) as fin:
             self.config = json.load(fin)
         self.rotation = special_ortho_group.rvs(3)
         self.get_dataset(0)

source/tests/pt/test_sampler.py

@@ -22,13 +22,16 @@
 from deepmd.tf.utils.data_system import (
     DeepmdDataSystem,
 )
+from pathlib import (
+    Path,
+)
 
 CUR_DIR = os.path.dirname(__file__)
 
 
 class TestSampler(unittest.TestCase):
     def setUp(self):
-        with open(env.TEST_CONFIG) as fin:
+        with open(str(Path(__file__).parent / "water/se_e2_a.json")) as fin:
             content = fin.read()
         config = json.loads(content)
         model_config = config["model"]

source/tests/pt/test_saveload_se_e2_a.py

@@ -31,6 +31,9 @@
 from deepmd.tf.common import (
     expand_sys_str,
 )
+from pathlib import (
+    Path,
+)
 
 
 def get_dataset(config):
@@ -60,9 +63,9 @@ def get_dataset(config):
     return dataset, sampled
 
 
-class TestSaveLoadDPA1(unittest.TestCase):
+class TestSaveLoadSeA(unittest.TestCase):
     def setUp(self):
-        input_json = env.TEST_CONFIG
+        input_json = str(Path(__file__).parent / "water/se_e2_a.json")
         with open(input_json) as fin:
             self.config = json.load(fin)
         self.config["loss"]["starter_learning_rate"] = self.config["learning_rate"][

source/tests/pt/test_smooth.py

@@ -26,6 +26,9 @@
 
 
 class TestSmooth:
+    def __init__(self):
+        self.epsilon = None
+
     def test(
         self,
     ):

source/tests/pt/test_smooth_denoise.py

@@ -23,6 +23,9 @@
 
 
 class TestSmoothDenoise:
+    def __init__(self):
+        self.epsilon = None
+
     def test(
         self,
     ):

source/tests/pt/test_stat.py

@@ -33,6 +33,10 @@
     DeepmdDataSystem,
 )
 
+from pathlib import (
+    Path,
+)
+
 CUR_DIR = os.path.dirname(__file__)
 
 
@@ -49,7 +53,7 @@ def compare(ut, base, given):
 
 class TestDataset(unittest.TestCase):
     def setUp(self):
-        with open(env.TEST_CONFIG) as fin:
+        with open(str(Path(__file__).parent / "water/se_e2_a.json")) as fin:
             content = fin.read()
         config = json.loads(content)
         model_config = config["model"]

source/tests/pt/test_training.py

@@ -23,6 +23,9 @@
 
 
 class TestDPTrain:
+    def __init__(self):
+        self.config = None
+
     def test_dp_train(self):
         trainer = get_trainer(deepcopy(self.config))
         trainer.run()

source/tests/pt/test_trans.py

@@ -29,6 +29,7 @@ class TestTrans:
     def test(
         self,
     ):
+        self.model = None
         natoms = 5
         cell = torch.rand([3, 3], dtype=dtype).to(env.DEVICE)
         cell = (cell + cell.T) + 5.0 * torch.eye(3).to(env.DEVICE)

source/tests/pt/test_trans_denoise.py

@@ -28,6 +28,7 @@ class TestTransDenoise:
     def test(
         self,
     ):
+        self.model = None
         natoms = 5
         cell = torch.rand([3, 3], dtype=dtype).to(env.DEVICE)
         cell = (cell + cell.T) + 5.0 * torch.eye(3).to(env.DEVICE)