Added reset default tensor type before calling the newtonnet tests. T…

…his was added because MACE was resetting it.
kumaranu · Jul 9, 2024 · a935cee · a935cee
1 parent eb9bd53
commit a935cee
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diff --git a/tests/geodesic_ts_with_hessian/test_using_newtonnet.py b/tests/geodesic_ts_with_hessian/test_using_newtonnet.py
@@ -1,6 +1,8 @@
 import os
 import pytest
 import logging
+
+import torch
 from ase.io import read
 from pathlib import Path
 from quacc import get_settings
@@ -19,6 +21,11 @@ def setup_test_environment(tmp_path):
     return reactant, product
 
 
+@pytest.fixture(autouse=True)
+def reset_default_tensor_type():
+    torch.set_default_tensor_type(torch.FloatTensor)
+
+
 def test_geodesic_ts_hess_irc_newtonnet(setup_test_environment):
     reactant, product = setup_test_environment
 

diff --git a/tests/geodesic_ts_without_hessian/test_using_newtonnet.py b/tests/geodesic_ts_without_hessian/test_using_newtonnet.py
@@ -1,4 +1,5 @@
 import os
+import torch
 import pytest
 import logging
 from ase.io import read
@@ -19,6 +20,11 @@ def setup_test_environment(tmp_path):
     return reactant, product
 
 
+@pytest.fixture(autouse=True)
+def reset_default_tensor_type():
+    torch.set_default_tensor_type(torch.FloatTensor)
+
+
 def test_geodesic_ts_hess_irc_newtonnet(setup_test_environment):
     reactant, product = setup_test_environment
 

diff --git a/tests/neb_ts_with_hessian/test_using_newtonnet.py b/tests/neb_ts_with_hessian/test_using_newtonnet.py
@@ -1,3 +1,4 @@
+import torch
 import pytest
 import logging
 from ase.io import read
@@ -18,6 +19,11 @@ def setup_test_environment(tmp_path):
     return reactant, product
 
 
+@pytest.fixture(autouse=True)
+def reset_default_tensor_type():
+    torch.set_default_tensor_type(torch.FloatTensor)
+
+
 def test_neb_ts_hess_irc_newtonnet(setup_test_environment):
     reactant, product = setup_test_environment
 

diff --git a/tests/neb_ts_without_hessian/test_using_newtonnet.py b/tests/neb_ts_without_hessian/test_using_newtonnet.py
@@ -1,3 +1,4 @@
+import torch
 import pytest
 import logging
 from ase.io import read
@@ -18,6 +19,11 @@ def setup_test_environment(tmp_path):
     return reactant, product
 
 
+@pytest.fixture(autouse=True)
+def reset_default_tensor_type():
+    torch.set_default_tensor_type(torch.FloatTensor)
+
+
 def test_neb_ts_no_hess_irc_newtonnet(setup_test_environment):
     reactant, product = setup_test_environment