Merge pull request #4 from tanqz-jojo/patch-1

Update test_compute_octupole.py delete step_pol=5
deepmodeling · Apr 3, 2024 · 20cdbfd · 20cdbfd
2 parents 125bf2f + 1428e31
commit 20cdbfd
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/tests/test_admp/test_compute_octupole.py b/tests/test_admp/test_compute_octupole.py
@@ -97,7 +97,7 @@ def test_ADMPPmeForce_octupole_ala5(self):
         rc = 12.0
         H3 = Hamiltonian('tests/data/ala5_dmff.xml')
         pdb = app.PDBFile('tests/data/ala5_mpid.pdb')
-        potential3 = H3.createPotential(pdb.topology, nonbondedMethod=app.PME, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, step_pol=5, has_aux=True)
+        potential3 = H3.createPotential(pdb.topology, nonbondedMethod=app.PME, nonbondedCutoff=rc*unit.angstrom, ethresh=5e-4, has_aux=True)
         paramset3 = H3.paramset
 
         rc = 1.2
@@ -122,4 +122,4 @@ def test_ADMPPmeForce_octupole_ala5(self):
         energy_and_aux = pot(positions, box, pairs, paramset3, aux)
         energy = energy_and_aux[0]
         print("Octupole Included Energy: ", energy)
-        np.testing.assert_almost_equal(energy, 63.2, decimal=1)
+        np.testing.assert_almost_equal(energy, 63.2, decimal=1)