Fix failing test cases (#150)

* Fix failing test cases

* Add atol to another comparison

* Increase atol

Author: peastman

test/TestAIMNet2Potential.py

@@ -38,7 +38,7 @@ def testPeriodicSystem(self, platform_int):
         platform = mm.Platform.getPlatform(platform_int)
         context = mm.Context(system, mm.VerletIntegrator(0.001), platform)
         positionsOriginal = pdb.getPositions(asNumpy=True)
-        energyRef = -151663232.67206445 # in kJ/mol, calculated using the AIMNet2ASE
+        energyRef = -151715123.01342362 # in kJ/mol, calculated using the AIMNet2ASE
         for i in range(3):
             positions = positionsOriginal + i * 0.9 * unit.nanometers # translate molecule to test PBC
             context.setPositions(positions)

test/TestANIPotential.py

@@ -52,5 +52,5 @@ def testCreateMixedSystem(self, platform_int):
         interpState2 = interpContext.getState(energy=True, forces=True)
         assert np.isclose(mixedState.getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole), interpState1.getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole), rtol=1e-5)
         assert np.isclose(mmState.getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole), interpState2.getPotentialEnergy().value_in_unit(unit.kilojoules_per_mole), rtol=1e-5)
-        assert np.allclose(mixedState.getForces().value_in_unit(unit.kilojoules_per_mole/unit.nanometer), interpState1.getForces().value_in_unit(unit.kilojoules_per_mole/unit.nanometer), rtol=1e-3)
-        assert np.allclose(mmState.getForces().value_in_unit(unit.kilojoules_per_mole/unit.nanometer), interpState2.getForces().value_in_unit(unit.kilojoules_per_mole/unit.nanometer), rtol=1e-3)
+        assert np.allclose(mixedState.getForces().value_in_unit(unit.kilojoules_per_mole/unit.nanometer), interpState1.getForces().value_in_unit(unit.kilojoules_per_mole/unit.nanometer), rtol=1e-3, atol=1e-4)
+        assert np.allclose(mmState.getForces().value_in_unit(unit.kilojoules_per_mole/unit.nanometer), interpState2.getForces().value_in_unit(unit.kilojoules_per_mole/unit.nanometer), rtol=1e-3, atol=1e-4)