Use test fixture for M3GNetUPCalc.

materialsvirtuallab · Aug 1, 2023 · be3a9cc · be3a9cc
1 parent 2580a6e
commit be3a9cc
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Showing 3 changed files with 15 additions and 5 deletions.
diff --git a/tests/conftest.py b/tests/conftest.py
@@ -11,9 +11,17 @@
 from __future__ import annotations
 
 import pytest
+import matgl
 from pymatgen.util.testing import PymatgenTest
+from matgl.ext.ase import M3GNetCalculator
 
 
 @pytest.fixture(scope="session")
 def LiFePO4():
     return PymatgenTest.get_structure("LiFePO4")
+
+
+@pytest.fixture(scope="session")
+def M3GNetUPCalc():
+    potential = matgl.load_model("M3GNet-MP-2021.2.8-PES")
+    return M3GNetCalculator(potential=potential, stress_weight=0.01)
diff --git a/tests/test_phonon.py b/tests/test_phonon.py
@@ -1,5 +1,8 @@
 from __future__ import annotations
 
+from matcalc.phonon import PhononCalc
 
-def test_PhononCalc():
+
+def test_PhononCalc(M3GNetUPCalc):
+    calc = PhononCalc(M3GNetUPCalc)
     assert True
diff --git a/tests/test_relaxation.py b/tests/test_relaxation.py
@@ -4,14 +4,13 @@
 
 import matgl
 import pytest
-from matgl.ext.ase import M3GNetCalculator
+
 
 from matcalc.relaxation import RelaxCalc
 
 
-def test_RelaxCalc(LiFePO4):
-    potential = matgl.load_model("M3GNet-MP-2021.2.8-PES")
-    calculator = M3GNetCalculator(potential=potential, stress_weight=0.01)
+def test_RelaxCalc(LiFePO4, M3GNetUPCalc):
+    calculator = M3GNetUPCalc
 
     pcalc = RelaxCalc(calculator, traj_file="lfp_relax.txt")
     results = pcalc.calc(LiFePO4)