update tests

Former-commit-id: c254a9d
gayverjr · Jun 9, 2021 · b0d90d9 · b0d90d9
1 parent b6ed636
commit b0d90d9
Showing 1 changed file with 1 addition and 2 deletions.
diff --git a/pyopencap/tests/molcas_test.py b/pyopencap/tests/molcas_test.py
@@ -70,7 +70,7 @@ def test_molcas():
     caph.run_trajectory(eta_list)
     traj = caph.track_state(1,tracking="overlap")
     uc_energy, eta_opt = traj.find_eta_opt(start_idx=10,ref_energy=-109.35465184,units="eV")
-    assert np.isclose(np.real(uc_energy),2.54772)
+    assert np.isclose(np.real(uc_energy),2.55488)
 
 def test_heff():
     sys = pyopencap.System(sys_dict)
@@ -87,4 +87,3 @@ def test_heff():
 
 
 
-