add tests for actions.

hoomd_organics/tests/base_test.py

@@ -5,7 +5,7 @@
 import pytest
 from gmso.external.convert_mbuild import from_mbuild
 
-from hoomd_organics import Molecule, Pack, Polymer
+from hoomd_organics import Molecule, Pack, Polymer, Simulation
 from hoomd_organics.library import OPLS_AA
 
 ASSETS_DIR = os.path.join(os.path.dirname(__file__), "assets")
@@ -204,13 +204,10 @@ def polyethylene_system(self, polyethylene):
         )
         return system
 
-    # @pytest.fixture()
-    # def ua_polyethylene_system(self):
-    #     system = Pack(
-    #             molecule=PolyEthylene,
-    #             n_mols=5,
-    #             mol_kwargs={"length": 5},
-    #             density=0.5
-    #     )
-    #     system.apply_forcefield(forcefield=GAFF(), remove_hydrogens=True)
-    #     return system
+    @pytest.fixture()
+    def benzene_simulation(self, benzene_system):
+        sim = Simulation(
+            initial_state=benzene_system.hoomd_snapshot,
+            forcefield=benzene_system.hoomd_forcefield,
+        )
+        return sim

hoomd_organics/tests/utils/test_actions.py

@@ -0,0 +1,36 @@
+import copy
+
+import hoomd
+
+from hoomd_organics.tests import BaseTest
+from hoomd_organics.utils import ScaleEpsilon, ScaleSigma
+
+
+class TestActions(BaseTest):
+    def test_scale_epsilon(self, benzene_simulation):
+        sim = benzene_simulation
+        epsilon_scale = ScaleEpsilon(sim=sim, scale_factor=0.5)
+        energy_operation = hoomd.update.CustomUpdater(
+            action=epsilon_scale, trigger=10
+        )
+        sim.operations.updaters.append(energy_operation)
+        old_lj_force = copy.deepcopy(sim._lj_force().params)
+        sim.run_NVT(n_steps=10, kT=1.0, tau_kt=1.0)
+        new_lj_force = sim._lj_force().params
+        for k in old_lj_force.keys():
+            assert (
+                new_lj_force[k]["epsilon"] == old_lj_force[k]["epsilon"] + 0.5
+            )
+
+    def test_scale_sigma(self, benzene_simulation):
+        sim = benzene_simulation
+        sigma_scale = ScaleSigma(sim=sim, scale_factor=0.5)
+        energy_operation = hoomd.update.CustomUpdater(
+            action=sigma_scale, trigger=10
+        )
+        sim.operations.updaters.append(energy_operation)
+        old_lj_force = copy.deepcopy(sim._lj_force().params)
+        sim.run_NVT(n_steps=10, kT=1.0, tau_kt=1.0)
+        new_lj_force = sim._lj_force().params
+        for k in old_lj_force.keys():
+            assert new_lj_force[k]["sigma"] == old_lj_force[k]["sigma"] + 0.5